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

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Chemoinformaics analysis of Acetoveratrone


Physiochemical Properties
Molecular Weight 180.203 nRot 3
Heavy Atom Molecular Weight 168.107 nRig 7
Exact Molecular Weight 180.079 nRing 1
Solubility: LogS -2.081 nHRing 0
Solubility: LogP 1.497 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 25 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 3 No. of Arom Bond 6
nHA 3 APOL 27.1075
nHD 0 BPOL 16.3785
Medicinal Chemistry Properties
QED 0.666
Synth 1.381
Natural Product Likeliness -0.243
NR-PPAR-gamma 0.002
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.038
Pgp-sub 0.005
HIA 0.003
CACO-2 -4.507
Distribution
MDCK 0.0000298
BBB 0.893
PPB 0.643704
VDSS 0.85
Metabolism
FU 0.300552
CYP1A2-inh 0.966
CYP1A2-sub 0.953
CYP2c19-inh 0.677
CYP2c19-sub 0.845
CYP2c9-inh 0.094
CYP2c9-sub 0.829
CYP2d6-inh 0.025
CYP2d6-sub 0.895
CYP3a4-inh 0.07
CYP3a4-sub 0.448
Excretion
CL 8.684
T12 0.879
Toxicity
hERG 0.086
Ames 0.05
ROA 0.027
SkinSen 0.261
Carcinogencity 0.25
EI 0.977
Respiratory 0.05
NR-Aromatase 0.028
Antiviral Prediction
Antiviral No
Prediction 0.873965
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A database of all the medicinal plants having PAN India presence.
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