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

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Chemoinformaics analysis of Catechin acid


Physiochemical Properties
Molecular Weight 466.395 nRot 4
Heavy Atom Molecular Weight 444.219 nRig 24
Exact Molecular Weight 466.111 nRing 4
Solubility: LogS -3.336 nHRing 2
Solubility: LogP -0.389 No. of Aliphatic Rings 2
Acid Count 1 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 55 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 33 No. of Aromatic Carbocycles 2
nHetero 12 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 1
No. of Carbon atom 21 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 12 No. of Arom Bond 12
nHA 11 APOL 59.3634
nHD 8 BPOL 28.1466
Medicinal Chemistry Properties
QED 0.276
Synth 4.348
Natural Product Likeliness 2.246
NR-PPAR-gamma 0.738
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0.22
HIA 0.784
CACO-2 -6.833
Distribution
MDCK 0.0000197
BBB 0.166
PPB 0.87579
VDSS 0.324
Metabolism
FU 0.216567
CYP1A2-inh 0.014
CYP1A2-sub 0.028
CYP2c19-inh 0.013
CYP2c19-sub 0.049
CYP2c9-inh 0.002
CYP2c9-sub 0.647
CYP2d6-inh 0.008
CYP2d6-sub 0.165
CYP3a4-inh 0.028
CYP3a4-sub 0.007
Excretion
CL 2.074
T12 0.723
Toxicity
hERG 0.022
Ames 0.066
ROA 0.155
SkinSen 0.038
Carcinogencity 0.061
EI 0.007
Respiratory 0.026
NR-Aromatase 0.103
Antiviral Prediction
Antiviral Yes
Prediction 0.705741
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