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

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Chemoinformaics analysis of pongamol


Physiochemical Properties
Molecular Weight 362.425 nRot 7
Heavy Atom Molecular Weight 340.249 nRig 19
Exact Molecular Weight 362.152 nRing 3
Solubility: LogS -6.209 nHRing 1
Solubility: LogP 4.97 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 49 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 27 No. of Aromatic Carbocycles 2
nHetero 4 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 23 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 15
No. of Oxygen atom 4 No. of Arom Bond 16
nHA 4 APOL 56.2874
nHD 0 BPOL 27.2786
Medicinal Chemistry Properties
QED 0.324
Synth 3.264
Natural Product Likeliness 0.536
NR-PPAR-gamma 0.015
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.995
Pgp-sub 0
HIA 0.003
CACO-2 -4.798
Distribution
MDCK 0.0000222
BBB 0.01
PPB 0.996984
VDSS 0.733
Metabolism
FU 0.0125947
CYP1A2-inh 0.945
CYP1A2-sub 0.548
CYP2c19-inh 0.947
CYP2c19-sub 0.166
CYP2c9-inh 0.938
CYP2c9-sub 0.821
CYP2d6-inh 0.593
CYP2d6-sub 0.675
CYP3a4-inh 0.913
CYP3a4-sub 0.559
Excretion
CL 1.971
T12 0.042
Toxicity
hERG 0.021
Ames 0.017
ROA 0.856
SkinSen 0.046
Carcinogencity 0.103
EI 0.079
Respiratory 0.86
NR-Aromatase 0.715
Antiviral Prediction
Antiviral Yes
Prediction 0.738251
OSADHI

A database of all the medicinal plants having PAN India presence.
Hosted at CSIR-North East Institute of Science and Technology, Jorhat

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