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

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Chemoinformaics analysis of ISOABIENOL


Physiochemical Properties
Molecular Weight 290.491 nRot 4
Heavy Atom Molecular Weight 256.219 nRig 13
Exact Molecular Weight 290.261 nRing 2
Solubility: LogS -5.645 nHRing 0
Solubility: LogP 5.612 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 55 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 21 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 56.873
nHD 1 BPOL 34.109
Medicinal Chemistry Properties
QED 0.678
Synth 4.271
Natural Product Likeliness 3.232
NR-PPAR-gamma 0.479
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.491
Pgp-sub 0
HIA 0.005
CACO-2 -4.759
Distribution
MDCK 0.00000797
BBB 0.188
PPB 0.926919
VDSS 1.5
Metabolism
FU 0.0502466
CYP1A2-inh 0.067
CYP1A2-sub 0.313
CYP2c19-inh 0.179
CYP2c19-sub 0.928
CYP2c9-inh 0.328
CYP2c9-sub 0.65
CYP2d6-inh 0.014
CYP2d6-sub 0.812
CYP3a4-inh 0.188
CYP3a4-sub 0.372
Excretion
CL 11.342
T12 0.098
Toxicity
hERG 0.005
Ames 0.016
ROA 0.025
SkinSen 0.855
Carcinogencity 0.077
EI 0.837
Respiratory 0.956
NR-Aromatase 0.18
Antiviral Prediction
Antiviral No
Prediction 0.721168
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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