Chemoinformaics analysis of 2,6,6-Trimethylcyclohex-2-ene-1-methanol
Molecular Weight | 154.253 | nRot | 1 |
Heavy Atom Molecular Weight | 136.109 | nRig | 6 |
Exact Molecular Weight | 154.136 | nRing | 1 |
Solubility: LogS | -2.912 | nHRing | 0 |
Solubility: LogP | 3.038 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 29 | 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 | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 10 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 29.5043 |
nHD | 1 | BPOL | 18.0577 |
QED | 0.575 |
Synth | 3.444 |
Natural Product Likeliness | 3.093 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.001 |
HIA | 0.005 |
CACO-2 | -4.246 |
MDCK | 0.0000162 |
BBB | 0.967 |
PPB | 0.839881 |
VDSS | 1.281 |
FU | 0.255103 |
CYP1A2-inh | 0.164 |
CYP1A2-sub | 0.346 |
CYP2c19-inh | 0.072 |
CYP2c19-sub | 0.821 |
CYP2c9-inh | 0.059 |
CYP2c9-sub | 0.87 |
CYP2d6-inh | 0.008 |
CYP2d6-sub | 0.697 |
CYP3a4-inh | 0.021 |
CYP3a4-sub | 0.228 |
CL | 10.218 |
T12 | 0.318 |
hERG | 0.008 |
Ames | 0.007 |
ROA | 0.051 |
SkinSen | 0.158 |
Carcinogencity | 0.144 |
EI | 0.97 |
Respiratory | 0.367 |
NR-Aromatase | 0.01 |
Antiviral | No |
Prediction | 0.939817 |