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

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Chemoinformaics analysis of Volubilin


Physiochemical Properties
Molecular Weight 444.436 nRot 4
Heavy Atom Molecular Weight 420.244 nRig 24
Exact Molecular Weight 444.142 nRing 4
Solubility: LogS -3.901 nHRing 2
Solubility: LogP 2.144 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 56 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 32 No. of Aromatic Carbocycles 2
nHetero 9 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 1
No. of Carbon atom 23 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 9 No. of Arom Bond 17
nHA 9 APOL 61.631
nHD 4 BPOL 31.889
Medicinal Chemistry Properties
QED 0.474
Synth 3.909
Natural Product Likeliness 1.695
NR-PPAR-gamma 0.842
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.001
Pgp-sub 0.782
HIA 0.628
CACO-2 -5.474
Distribution
MDCK 0.0000145
BBB 0.056
PPB 0.803315
VDSS 0.874
Metabolism
FU 0.139914
CYP1A2-inh 0.044
CYP1A2-sub 0.802
CYP2c19-inh 0.037
CYP2c19-sub 0.19
CYP2c9-inh 0.072
CYP2c9-sub 0.863
CYP2d6-inh 0.138
CYP2d6-sub 0.505
CYP3a4-inh 0.126
CYP3a4-sub 0.113
Excretion
CL 4.107
T12 0.18
Toxicity
hERG 0.036
Ames 0.548
ROA 0.298
SkinSen 0.039
Carcinogencity 0.19
EI 0.008
Respiratory 0.196
NR-Aromatase 0.846
Antiviral Prediction
Antiviral Yes
Prediction 0.914402
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A database of all the medicinal plants having PAN India presence.
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