Chemoinformaics analysis of TRANS-VITISPIRANE
Molecular Weight | 192.302 | nRot | 0 |
Heavy Atom Molecular Weight | 172.142 | nRig | 12 |
Exact Molecular Weight | 192.151 | nRing | 2 |
Solubility: LogS | -4.021 | nHRing | 1 |
Solubility: LogP | 3.874 | 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 | 0.48 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.002 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -4.459 |
MDCK | 0.0000283 |
BBB | 0.166 |
PPB | 0.706025 |
VDSS | 1.641 |
FU | 0.341791 |
CYP1A2-inh | 0.15 |
CYP1A2-sub | 0.738 |
CYP2c19-inh | 0.326 |
CYP2c19-sub | 0.923 |
CYP2c9-inh | 0.134 |
CYP2c9-sub | 0.222 |
CYP2d6-inh | 0.01 |
CYP2d6-sub | 0.853 |
CYP3a4-inh | 0.08 |
CYP3a4-sub | 0.632 |
CL | 13.628 |
T12 | 0.187 |
hERG | 0.015 |
Ames | 0.031 |
ROA | 0.675 |
SkinSen | 0.914 |
Carcinogencity | 0.95 |
EI | 0.765 |
Respiratory | 0.978 |
NR-Aromatase | 0.088 |
Antiviral | Yes |
Prediction | 0.682497 |