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

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Chemoinformaics analysis of TRANS-COUTARIC-ACID


Physiochemical Properties
Molecular Weight 296.231 nRot 6
Heavy Atom Molecular Weight 284.135 nRig 10
Exact Molecular Weight 296.053 nRing 1
Solubility: LogS -1.169 nHRing 0
Solubility: LogP -0.195 No. of Aliphatic Rings 0
Acid Count 2 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 33 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 21 No. of Aromatic Carbocycles 1
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 13 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 8 No. of Arom Bond 6
nHA 6 APOL 36.1275
nHD 4 BPOL 16.3785
Medicinal Chemistry Properties
QED 0.233
Synth 3.105
Natural Product Likeliness 0.933
NR-PPAR-gamma 0.03
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0.04
HIA 0.776
CACO-2 -6.07
Distribution
MDCK 0.000317232
BBB 0.616
PPB 0.78465
VDSS 0.187
Metabolism
FU 0.321391
CYP1A2-inh 0.097
CYP1A2-sub 0.021
CYP2c19-inh 0.053
CYP2c19-sub 0.046
CYP2c9-inh 0.087
CYP2c9-sub 0.853
CYP2d6-inh 0.012
CYP2d6-sub 0.151
CYP3a4-inh 0.029
CYP3a4-sub 0.055
Excretion
CL 2.5
T12 0.951
Toxicity
hERG 0.018
Ames 0.007
ROA 0.019
SkinSen 0.283
Carcinogencity 0.06
EI 0.021
Respiratory 0.085
NR-Aromatase 0.016
Antiviral Prediction
Antiviral Yes
Prediction 0.8017
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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