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

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Chemoinformaics analysis of CHLOROPHENOLIC-ACID


Physiochemical Properties
Molecular Weight 420.202 nRot 4
Heavy Atom Molecular Weight 416.17 nRig 24
Exact Molecular Weight 419.983 nRing 3
Solubility: LogS -5.377 nHRing 0
Solubility: LogP -0.224 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 34 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 30 No. of Aromatic Carbocycles 2
nHetero 16 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 4 No. of Saturated Hetero Cycles 0
No. of Carbon atom 14 No. of Saturated Rings 0
No. of Nitrogen atom 4 No. of Arom Atom 12
No. of Oxygen atom 12 No. of Arom Bond 12
nHA 12 APOL 40.0712
nHD 2 BPOL 10.4128
Medicinal Chemistry Properties
QED 0.181
Synth 4.043
Natural Product Likeliness -0.013
NR-PPAR-gamma 0
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0.004
HIA 0.641
CACO-2 -5.143
Distribution
MDCK 0.00241487
BBB 0.086
PPB 0.818936
VDSS 0.996
Metabolism
FU 0.0849519
CYP1A2-inh 0.413
CYP1A2-sub 0.033
CYP2c19-inh 0.073
CYP2c19-sub 0.035
CYP2c9-inh 0.43
CYP2c9-sub 0.13
CYP2d6-inh 0
CYP2d6-sub 0.017
CYP3a4-inh 0.062
CYP3a4-sub 0.001
Excretion
CL 1.569
T12 0.304
Toxicity
hERG 0.527
Ames 0.96
ROA 0.486
SkinSen 0.973
Carcinogencity 0.792
EI 0.846
Respiratory 0.533
NR-Aromatase 0.001
Antiviral Prediction
Antiviral Yes
Prediction 0.526761
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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