OSADHI - Online Structural and Analytics based Database for Herbs of India

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Chemoinformaics analysis of phenolic acid 1


Physiochemical Properties
Molecular Weight 494.452 nRot 8
Heavy Atom Molecular Weight 472.276 nRig 22
Exact Molecular Weight 494.121 nRing 3
Solubility: LogS -3.203 nHRing 0
Solubility: LogP 2.998 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 58 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 36 No. of Aromatic Carbocycles 3
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 26 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 18
No. of Oxygen atom 10 No. of Arom Bond 18
nHA 9 APOL 66.1094
nHD 7 BPOL 25.5426
Medicinal Chemistry Properties
QED 0.106
Synth 3.387
Natural Product Likeliness 1.147
NR-PPAR-gamma 0.951
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0.004
HIA 0.282
CACO-2 -6.221
Distribution
MDCK 0.00000818
BBB 0.018
PPB 0.997328
VDSS 0.307
Metabolism
FU 0.0129374
CYP1A2-inh 0.348
CYP1A2-sub 0.056
CYP2c19-inh 0.135
CYP2c19-sub 0.037
CYP2c9-inh 0.62
CYP2c9-sub 0.704
CYP2d6-inh 0.036
CYP2d6-sub 0.299
CYP3a4-inh 0.067
CYP3a4-sub 0.041
Excretion
CL 14.649
T12 0.964
Toxicity
hERG 0.036
Ames 0.245
ROA 0.325
SkinSen 0.974
Carcinogencity 0.361
EI 0.898
Respiratory 0.033
NR-Aromatase 0.672
Antiviral Prediction
Antiviral Yes
Prediction 0.941847
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