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

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Chemoinformaics analysis of BENZOYL-ACETIC-ACID


Physiochemical Properties
Molecular Weight 456.711 nRot 2
Heavy Atom Molecular Weight 408.327 nRig 27
Exact Molecular Weight 456.36 nRing 5
Solubility: LogS -4.434 nHRing 0
Solubility: LogP 6.005 No. of Aliphatic Rings 5
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 81 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 33 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 5
No. of Hydrogen atom 48 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 2 APOL 84.5121
nHD 2 BPOL 49.0219
Medicinal Chemistry Properties
QED 0.436
Synth 4.689
Natural Product Likeliness 3.072
NR-PPAR-gamma 0.768
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.001
Pgp-sub 0
HIA 0.012
CACO-2 -5.248
Distribution
MDCK 0.0000144
BBB 0.792
PPB 0.967182
VDSS 0.859
Metabolism
FU 0.0291932
CYP1A2-inh 0.01
CYP1A2-sub 0.556
CYP2c19-inh 0.018
CYP2c19-sub 0.951
CYP2c9-inh 0.106
CYP2c9-sub 0.664
CYP2d6-inh 0.002
CYP2d6-sub 0.697
CYP3a4-inh 0.081
CYP3a4-sub 0.258
Excretion
CL 3.87
T12 0.022
Toxicity
hERG 0.011
Ames 0.012
ROA 0.232
SkinSen 0.072
Carcinogencity 0.015
EI 0.034
Respiratory 0.935
NR-Aromatase 0.216
Antiviral Prediction
Antiviral No
Prediction 0.8853
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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