Determination of physicochemical properties of romazarit structure such

1. Determination of physicochemical properties of
Romazarit structure such as logP, clogP, MR, Molecular
weight, Hydrogen bond donors and acceptors for class
of drugs course content using drug design software
Drug likeliness screening (Lipinskies RO5)
Dr. Aejaz Ahmed
HOD & Associate Professor
Department of Pharmaceutical Chemistry
ALI-ALLANA COLLEGE OF PHARMACY, AKKALKUWA

2. Introduction
• Lipinski Rule of Five
• Lipinski rule of 5 helps in distinguishing between drug like and non
drug like molecules. It predicts high probability of success or failure due
to drug likeness for molecules complying with 2 or more of the
following rules.
• Molecular mass less than 500 Dalton
• High lipophilicity (expressed as LogP less than 5)
• Less than 5 hydrogen bond donors
• Less than 10 hydrogen bond acceptors
• Molar refractivity should be between 40-130

3. • Drug-likeness rules are set of guidelines for the structural properties of compounds,
used for fast calculation of drug-like properties of a molecule. These guidelines are
not absolute, nor are they intended to form strict cutoff values for which property
values are drug-like and which are not drug-like. Nevertheless, they can be quite
effective and efficient.
• DruLiTo is an open source virtual screening tool. Its calculation is based on the
various drug likeness rules like Lipinski's rule, MDDR-like rule, Veber rule, Ghose
filter, BBB rule, CMC-50 like rule and Quantitative Estimate of Drug-likeness (QED).
DruLiTo uses the Chemistry Development Kit (CDK), a Java library for descriptor
calculation.
•

4. N
O
O
Cl
H3C
ONa
O
Lipophilic Moiety
Hetrocyclic Ring
Linker
Carboxylic Acid
Function
Romazarite Structure Model

5. Sr. No
Title Calculated Properties
Romazarit structure Model.cdx Value
1 MW 315.94
2 logp 1.733
3 Alogp 2.018
4 HBA 5
5 HBD 0
6 TPSA 57.12
7 AMR 83.1
8 nRB 6
9 nAtom 22
10 nAcidic Group 0
11 RC 2
12 nRigidB 17
13 nAromRing 2
14 nHB 5
15 SAlerts 1

7. References: Department of Pharmacoinformatics, National Institute of Pharmaceutical
Education and Research NIPER S.A.S. Nagar, Punjab-160062, India

8. Property Name Property Value Reference
Molecular Weight 309.74 g/mol
Computed by PubChem 2.1 (PubChem release
2019.06.18)
XLogP3-AA 2.9
Computed by XLogP3 3.0 (PubChem release
2019.06.18)
Hydrogen Bond Donor Count 1
Computed by Cactvs 3.4.6.11 (PubChem release
2019.06.18)
Hydrogen Bond Acceptor Count 5
Computed by Cactvs 3.4.6.11 (PubChem release
2019.06.18)
Rotatable Bond Count 5
Computed by Cactvs 3.4.6.11 (PubChem release
2019.06.18)
Exact Mass 309.076786 g/mol
Computed by PubChem 2.1 (PubChem release
2019.06.18)
Monoisotopic Mass 309.076786 g/mol
Computed by PubChem 2.1 (PubChem release
2019.06.18)
Topological Polar Surface Area 72.6 Ų
Computed by Cactvs 3.4.6.11 (PubChem release
2019.06.18)
Heavy Atom Count 21 Computed by PubChem
Reference Value of Romazarite from Pub Chem :-

9. Property Name Property Value Reference
Formal Charge 0 Computed by PubChem
Complexity 369
Computed by Cactvs 3.4.6.11
(PubChem release 2019.06.18)
Isotope Atom Count 0 Computed by PubChem
Defined Atom Stereocenter
Count
0 Computed by PubChem
Undefined Atom Stereocenter
Count
0 Computed by PubChem
Defined Bond Stereocenter
Count
0 Computed by PubChem
Undefined Bond Stereocenter
Count
0 Computed by PubChem
Covalently-Bonded Unit Count 1 Computed by PubChem
Compound Is Canonicalized Yes
Computed by PubChem
(release 2019.01.04)
Reference Value of Romazarite from Pub Chem :-

10. • References: Department of Pharmacoinformatics, National
Institute of Pharmaceutical Education and Research NIPER
S.A.S. Nagar, Punjab-160062, India
http://www.niper.gov.in/pi_dev_tools/DruLiToWeb/DruLiTo_ind
ex.html