Chemoinformaics analysis of Verbenone
Molecular Weight | 150.221 | nRot | 0 |
Heavy Atom Molecular Weight | 136.109 | nRig | 9 |
Exact Molecular Weight | 150.104 | nRing | 3 |
Solubility: LogS | -2.433 | nHRing | 0 |
Solubility: LogP | 2.429 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 25 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 11 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 10 | 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 | 26.8371 |
nHD | 0 | BPOL | 14.9129 |
QED | 0.484 |
Synth | 4.651 |
Natural Product Likeliness | 1.934 |
NR-PPAR-gamma | 0.553 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.095 |
Pgp-sub | 0.002 |
HIA | 0.004 |
CACO-2 | -4.574 |
MDCK | 0.0000299 |
BBB | 0.963 |
PPB | 0.690188 |
VDSS | 1.595 |
FU | 0.265189 |
CYP1A2-inh | 0.085 |
CYP1A2-sub | 0.287 |
CYP2c19-inh | 0.183 |
CYP2c19-sub | 0.835 |
CYP2c9-inh | 0.066 |
CYP2c9-sub | 0.786 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.636 |
CYP3a4-inh | 0.019 |
CYP3a4-sub | 0.279 |
CL | 13.717 |
T12 | 0.544 |
hERG | 0.004 |
Ames | 0.015 |
ROA | 0.389 |
SkinSen | 0.591 |
Carcinogencity | 0.622 |
EI | 0.977 |
Respiratory | 0.961 |
NR-Aromatase | 0.01 |
Antiviral | No |
Prediction | 0.925157 |