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

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Chemoinformaics analysis of BETA-VETIVONE


Physiochemical Properties
Molecular Weight 218.34 nRot 0
Heavy Atom Molecular Weight 196.164 nRig 13
Exact Molecular Weight 218.167 nRing 2
Solubility: LogS -4.26 nHRing 0
Solubility: LogP 3.533 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 38 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 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 40.5214
nHD 0 BPOL 22.9386
Medicinal Chemistry Properties
QED 0.561
Synth 4.582
Natural Product Likeliness 2.82
NR-PPAR-gamma 0.013
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.212
Pgp-sub 0.001
HIA 0.005
CACO-2 -4.685
Distribution
MDCK 0.0000247
BBB 0.101
PPB 0.953494
VDSS 2.749
Metabolism
FU 0.0302362
CYP1A2-inh 0.092
CYP1A2-sub 0.604
CYP2c19-inh 0.626
CYP2c19-sub 0.922
CYP2c9-inh 0.311
CYP2c9-sub 0.782
CYP2d6-inh 0.015
CYP2d6-sub 0.464
CYP3a4-inh 0.047
CYP3a4-sub 0.342
Excretion
CL 15.371
T12 0.446
Toxicity
hERG 0.024
Ames 0.01
ROA 0.042
SkinSen 0.339
Carcinogencity 0.882
EI 0.322
Respiratory 0.712
NR-Aromatase 0.038
Antiviral Prediction
Antiviral Yes
Prediction 0.888672
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A database of all the medicinal plants having PAN India presence.
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