Chemoinformaics analysis of Vetiveryl acetate
Molecular Weight | 262.393 | nRot | 1 |
Heavy Atom Molecular Weight | 236.185 | nRig | 13 |
Exact Molecular Weight | 262.193 | nRing | 2 |
Solubility: LogS | -4.639 | nHRing | 0 |
Solubility: LogP | 4.45 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 45 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 19 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 17 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 47.3306 |
nHD | 0 | BPOL | 28.6874 |
QED | 0.521 |
Synth | 4.421 |
Natural Product Likeliness | 2.368 |
NR-PPAR-gamma | 0.013 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.028 |
Pgp-sub | 0.013 |
HIA | 0.037 |
CACO-2 | -4.466 |
MDCK | 0.0000198 |
BBB | 0.654 |
PPB | 0.971938 |
VDSS | 3.603 |
FU | 0.0381888 |
CYP1A2-inh | 0.183 |
CYP1A2-sub | 0.157 |
CYP2c19-inh | 0.12 |
CYP2c19-sub | 0.905 |
CYP2c9-inh | 0.512 |
CYP2c9-sub | 0.547 |
CYP2d6-inh | 0.01 |
CYP2d6-sub | 0.21 |
CYP3a4-inh | 0.409 |
CYP3a4-sub | 0.441 |
CL | 11.26 |
T12 | 0.119 |
hERG | 0.009 |
Ames | 0.021 |
ROA | 0.018 |
SkinSen | 0.043 |
Carcinogencity | 0.077 |
EI | 0.106 |
Respiratory | 0.03 |
NR-Aromatase | 0.002 |
Antiviral | Yes |
Prediction | 0.794971 |