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

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Chemoinformaics analysis of Vincamajine


Physiochemical Properties
Molecular Weight 366.461 nRot 1
Heavy Atom Molecular Weight 340.253 nRig 26
Exact Molecular Weight 366.194 nRing 7
Solubility: LogS -3.34 nHRing 5
Solubility: LogP 2.346 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 53 No. of Aliphatic Hetero Cycles 5
No. of Heavy Atom 27 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 5 No. Saturated Carbocycles 1
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 4
No. of Carbon atom 22 No. of Saturated Rings 5
No. of Nitrogen atom 2 No. of Arom Atom 6
No. of Oxygen atom 3 No. of Arom Bond 6
nHA 5 APOL 58.6826
nHD 1 BPOL 32.1074
Medicinal Chemistry Properties
QED 0.606
Synth 6.619
Natural Product Likeliness 2.284
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.967
Pgp-sub 0.948
HIA 0.353
CACO-2 -4.836
Distribution
MDCK 0.0000568
BBB 0.913
PPB 0.682546
VDSS 2.948
Metabolism
FU 0.33682
CYP1A2-inh 0.047
CYP1A2-sub 0.25
CYP2c19-inh 0.098
CYP2c19-sub 0.945
CYP2c9-inh 0.076
CYP2c9-sub 0.291
CYP2d6-inh 0.589
CYP2d6-sub 0.883
CYP3a4-inh 0.461
CYP3a4-sub 0.837
Excretion
CL 10.596
T12 0.07
Toxicity
hERG 0.003
Ames 0.026
ROA 0.985
SkinSen 0.096
Carcinogencity 0.923
EI 0.011
Respiratory 0.976
NR-Aromatase 0.007
Antiviral Prediction
Antiviral No
Prediction 0.596289
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