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

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Chemoinformaics analysis of Volubinol


Physiochemical Properties
Molecular Weight 414.41 nRot 3
Heavy Atom Molecular Weight 392.234 nRig 2
Exact Molecular Weight 414.131 nRing 5
Solubility: LogS -2.092 nHRing 3
Solubility: LogP 2.228 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 52 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 30 No. of Aromatic Carbocycles 2
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 22 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 8 No. of Arom Bond 12
nHA 8 APOL 57.8254
nHD 3 BPOL 29.8826
Medicinal Chemistry Properties
QED 0.411
Synth 3.592
Natural Product Likeliness 2.127
NR-PPAR-gamma 0.006
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.012
HIA 0.004
CACO-2 -4.231
Distribution
MDCK 0.0000338
BBB 0.978
PPB 0.426267
VDSS 1.258
Metabolism
FU 0.577103
CYP1A2-inh 0.226
CYP1A2-sub 0.611
CYP2c19-inh 0.05
CYP2c19-sub 0.898
CYP2c9-inh 0.013
CYP2c9-sub 0.644
CYP2d6-inh 0.021
CYP2d6-sub 0.894
CYP3a4-inh 0.007
CYP3a4-sub 0.271
Excretion
CL 8.582
T12 0.731
Toxicity
hERG 0.009
Ames 0.779
ROA 0.382
SkinSen 0.951
Carcinogencity 0.854
EI 0.996
Respiratory 0.969
NR-Aromatase 0.046
Antiviral Prediction
Antiviral Yes
Prediction 0.787135
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A database of all the medicinal plants having PAN India presence.
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