Chemoinformaics analysis of 4,6,6-Trimethylbicyclo[3.1.1]hept-2-en-4-ol
Molecular Weight | 152.237 | nRot | 0 |
Heavy Atom Molecular Weight | 136.109 | nRig | 8 |
Exact Molecular Weight | 152.12 | nRing | 3 |
Solubility: LogS | -2.514 | nHRing | 0 |
Solubility: LogP | 2.517 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 27 | 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 | 16 | 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 | 28.1707 |
nHD | 1 | BPOL | 16.0513 |
QED | 0.526 |
Synth | 5.12 |
Natural Product Likeliness | 2.712 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.005 |
CACO-2 | -4.291 |
MDCK | 0.0000276 |
BBB | 0.993 |
PPB | 0.6007 |
VDSS | 1.255 |
FU | 0.5129 |
CYP1A2-inh | 0.039 |
CYP1A2-sub | 0.496 |
CYP2c19-inh | 0.093 |
CYP2c19-sub | 0.832 |
CYP2c9-inh | 0.066 |
CYP2c9-sub | 0.394 |
CYP2d6-inh | 0.009 |
CYP2d6-sub | 0.339 |
CYP3a4-inh | 0.158 |
CYP3a4-sub | 0.316 |
CL | 8.755 |
T12 | 0.25 |
hERG | 0.003 |
Ames | 0.004 |
ROA | 0.066 |
SkinSen | 0.045 |
Carcinogencity | 0.041 |
EI | 0.942 |
Respiratory | 0.823 |
NR-Aromatase | 0.014 |
Antiviral | No |
Prediction | 0.927852 |