Chemoinformaics analysis of alpha-Biotol
Molecular Weight | 220.356 | nRot | 0 |
Heavy Atom Molecular Weight | 196.164 | nRig | 13 |
Exact Molecular Weight | 220.183 | nRing | 3 |
Solubility: LogS | -4.061 | nHRing | 0 |
Solubility: LogP | 4.333 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 40 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 41.855 |
nHD | 1 | BPOL | 24.077 |
QED | 0.62 |
Synth | 5.894 |
Natural Product Likeliness | 3.643 |
NR-PPAR-gamma | 0.014 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.008 |
Pgp-sub | 0.465 |
HIA | 0.005 |
CACO-2 | -4.498 |
MDCK | 0.0000217 |
BBB | 0.144 |
PPB | 0.935023 |
VDSS | 1.355 |
FU | 0.0802402 |
CYP1A2-inh | 0.164 |
CYP1A2-sub | 0.254 |
CYP2c19-inh | 0.185 |
CYP2c19-sub | 0.795 |
CYP2c9-inh | 0.313 |
CYP2c9-sub | 0.48 |
CYP2d6-inh | 0.018 |
CYP2d6-sub | 0.398 |
CYP3a4-inh | 0.227 |
CYP3a4-sub | 0.274 |
CL | 11.464 |
T12 | 0.216 |
hERG | 0.024 |
Ames | 0.003 |
ROA | 0.447 |
SkinSen | 0.457 |
Carcinogencity | 0.043 |
EI | 0.966 |
Respiratory | 0.955 |
NR-Aromatase | 0.023 |
Antiviral | Yes |
Prediction | 0.858043 |