Chemoinformaics analysis of 4-(2,2,6-TRIMETHYLCYCLOHEXYL)BUTAN-2-OL
Molecular Weight | 198.35 | nRot | 3 |
Heavy Atom Molecular Weight | 172.142 | nRig | 6 |
Exact Molecular Weight | 198.198 | nRing | 1 |
Solubility: LogS | -3.904 | nHRing | 0 |
Solubility: LogP | 4.152 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 40 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 14 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | 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 | 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 | 39.8486 |
nHD | 1 | BPOL | 26.0834 |
QED | 0.734 |
Synth | 3.637 |
Natural Product Likeliness | 2.663 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.004 |
Pgp-sub | 0.002 |
HIA | 0.004 |
CACO-2 | -4.415 |
MDCK | 0.0000159 |
BBB | 0.595 |
PPB | 0.941606 |
VDSS | 1.513 |
FU | 0.0776106 |
CYP1A2-inh | 0.319 |
CYP1A2-sub | 0.844 |
CYP2c19-inh | 0.204 |
CYP2c19-sub | 0.9 |
CYP2c9-inh | 0.276 |
CYP2c9-sub | 0.93 |
CYP2d6-inh | 0.008 |
CYP2d6-sub | 0.733 |
CYP3a4-inh | 0.068 |
CYP3a4-sub | 0.329 |
CL | 9.82 |
T12 | 0.168 |
hERG | 0.017 |
Ames | 0.01 |
ROA | 0.021 |
SkinSen | 0.334 |
Carcinogencity | 0.038 |
EI | 0.843 |
Respiratory | 0.337 |
NR-Aromatase | 0.005 |
Antiviral | Yes |
Prediction | 0.771357 |