Chemoinformaics analysis of VINCAMINE
Molecular Weight | 354.45 | nRot | 2 |
Heavy Atom Molecular Weight | 328.242 | nRig | 24 |
Exact Molecular Weight | 354.194 | nRing | 5 |
Solubility: LogS | -3.055 | nHRing | 4 |
Solubility: LogP | 3.482 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 52 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 21 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 9 |
No. of Oxygen atom | 3 | No. of Arom Bond | 10 |
nHA | 5 | APOL | 57.0126 |
nHD | 1 | BPOL | 32.1074 |
QED | 0.843 |
Synth | 3.926 |
Natural Product Likeliness | 1.388 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.005 |
Pgp-sub | 0.683 |
HIA | 0.006 |
CACO-2 | -4.909 |
MDCK | 0.0000231 |
BBB | 0.993 |
PPB | 0.807951 |
VDSS | 3.568 |
FU | 0.116173 |
CYP1A2-inh | 0.064 |
CYP1A2-sub | 0.655 |
CYP2c19-inh | 0.156 |
CYP2c19-sub | 0.932 |
CYP2c9-inh | 0.075 |
CYP2c9-sub | 0.125 |
CYP2d6-inh | 0.941 |
CYP2d6-sub | 0.735 |
CYP3a4-inh | 0.916 |
CYP3a4-sub | 0.917 |
CL | 10.596 |
T12 | 0.12 |
hERG | 0.111 |
Ames | 0.068 |
ROA | 0.103 |
SkinSen | 0.036 |
Carcinogencity | 0.949 |
EI | 0.009 |
Respiratory | 0.614 |
NR-Aromatase | 0.274 |
Antiviral | Yes |
Prediction | 0.616357 |