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

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Chemoinformaics analysis of Verbenone


Physiochemical Properties
Molecular Weight 150.221 nRot 0
Heavy Atom Molecular Weight 136.109 nRig 9
Exact Molecular Weight 150.104 nRing 3
Solubility: LogS -2.433 nHRing 0
Solubility: LogP 2.429 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 25 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 1
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 26.8371
nHD 0 BPOL 14.9129
Medicinal Chemistry Properties
QED 0.484
Synth 4.651
Natural Product Likeliness 1.934
NR-PPAR-gamma 0.553
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.095
Pgp-sub 0.002
HIA 0.004
CACO-2 -4.574
Distribution
MDCK 0.0000299
BBB 0.963
PPB 0.690188
VDSS 1.595
Metabolism
FU 0.265189
CYP1A2-inh 0.085
CYP1A2-sub 0.287
CYP2c19-inh 0.183
CYP2c19-sub 0.835
CYP2c9-inh 0.066
CYP2c9-sub 0.786
CYP2d6-inh 0.006
CYP2d6-sub 0.636
CYP3a4-inh 0.019
CYP3a4-sub 0.279
Excretion
CL 13.717
T12 0.544
Toxicity
hERG 0.004
Ames 0.015
ROA 0.389
SkinSen 0.591
Carcinogencity 0.622
EI 0.977
Respiratory 0.961
NR-Aromatase 0.01
Antiviral Prediction
Antiviral No
Prediction 0.925157
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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