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

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Chemoinformaics analysis of (+)-CATECHIN


Physiochemical Properties
Molecular Weight 290.271 nRot 1
Heavy Atom Molecular Weight 276.159 nRig 17
Exact Molecular Weight 290.079 nRing 3
Solubility: LogS -2.99 nHRing 1
Solubility: LogP 1.142 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 35 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 21 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 6 No. of Arom Bond 12
nHA 6 APOL 39.1971
nHD 5 BPOL 15.7809
Medicinal Chemistry Properties
QED 0.51
Synth 3.344
Natural Product Likeliness 2.304
NR-PPAR-gamma 0.615
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.007
Pgp-sub 0.002
HIA 0.096
CACO-2 -5.971
Distribution
MDCK 0.00000427
BBB 0.025
PPB 0.920645
VDSS 0.661
Metabolism
FU 0.0887059
CYP1A2-inh 0.219
CYP1A2-sub 0.295
CYP2c19-inh 0.037
CYP2c19-sub 0.056
CYP2c9-inh 0.218
CYP2c9-sub 0.838
CYP2d6-inh 0.173
CYP2d6-sub 0.41
CYP3a4-inh 0.315
CYP3a4-sub 0.215
Excretion
CL 17.911
T12 0.853
Toxicity
hERG 0.022
Ames 0.522
ROA 0.467
SkinSen 0.945
Carcinogencity 0.09
EI 0.903
Respiratory 0.107
NR-Aromatase 0.679
Antiviral Prediction
Antiviral Yes
Prediction 0.883539
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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