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

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Chemoinformaics analysis of Vincatin


Physiochemical Properties
Molecular Weight 370.493 nRot 4
Heavy Atom Molecular Weight 340.253 nRig 22
Exact Molecular Weight 370.226 nRing 4
Solubility: LogS -3.924 nHRing 3
Solubility: LogP 2.808 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 57 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 27 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 2
No. of Carbon atom 22 No. of Saturated Rings 2
No. of Nitrogen atom 2 No. of Arom Atom 6
No. of Oxygen atom 3 No. of Arom Bond 6
nHA 4 APOL 61.3498
nHD 0 BPOL 36.9882
Medicinal Chemistry Properties
QED 0.764
Synth 4.309
Natural Product Likeliness 0.913
NR-PPAR-gamma 0.002
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.79
Pgp-sub 0.53
HIA 0.006
CACO-2 -4.882
Distribution
MDCK 0.0000213
BBB 0.995
PPB 0.65172
VDSS 1.154
Metabolism
FU 0.548509
CYP1A2-inh 0.02
CYP1A2-sub 0.793
CYP2c19-inh 0.079
CYP2c19-sub 0.961
CYP2c9-inh 0.047
CYP2c9-sub 0.159
CYP2d6-inh 0.908
CYP2d6-sub 0.755
CYP3a4-inh 0.787
CYP3a4-sub 0.914
Excretion
CL 7.502
T12 0.177
Toxicity
hERG 0.224
Ames 0.034
ROA 0.207
SkinSen 0.055
Carcinogencity 0.172
EI 0.007
Respiratory 0.625
NR-Aromatase 0.822
Antiviral Prediction
Antiviral No
Prediction 0.668793
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A database of all the medicinal plants having PAN India presence.
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