Chemoinformaics analysis of VITISPIRANE
Molecular Weight | 192.302 | nRot | 0 |
Heavy Atom Molecular Weight | 172.142 | nRig | 12 |
Exact Molecular Weight | 192.151 | nRing | 2 |
Solubility: LogS | -3.64 | nHRing | 1 |
Solubility: LogP | 3.57 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 34 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 14 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 13 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 35.8479 |
nHD | 0 | BPOL | 21.8001 |
QED | 0.571 |
Synth | 5.073 |
Natural Product Likeliness | 2.548 |
NR-PPAR-gamma | 0.195 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.005 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -4.515 |
MDCK | 0.0000273 |
BBB | 0.198 |
PPB | 0.832836 |
VDSS | 1.833 |
FU | 0.157441 |
CYP1A2-inh | 0.138 |
CYP1A2-sub | 0.754 |
CYP2c19-inh | 0.305 |
CYP2c19-sub | 0.937 |
CYP2c9-inh | 0.142 |
CYP2c9-sub | 0.286 |
CYP2d6-inh | 0.009 |
CYP2d6-sub | 0.883 |
CYP3a4-inh | 0.068 |
CYP3a4-sub | 0.723 |
CL | 11.189 |
T12 | 0.254 |
hERG | 0.02 |
Ames | 0.033 |
ROA | 0.187 |
SkinSen | 0.827 |
Carcinogencity | 0.926 |
EI | 0.553 |
Respiratory | 0.967 |
NR-Aromatase | 0.127 |
Antiviral | Yes |
Prediction | 0.682497 |