Chemoinformaics analysis of (1R,2R,5R,8S,9R)-4,4,8-TRIMETHYLTRICYCLO[6.3.1.02,5]DODECANE-1,9-DIOL
Molecular Weight | 238.371 | nRot | 0 |
Heavy Atom Molecular Weight | 212.163 | nRig | 20 |
Exact Molecular Weight | 238.193 | nRing | 3 |
Solubility: LogS | -1.87 | nHRing | 0 |
Solubility: LogP | -0.15 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 43 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 43.9906 |
nHD | 2 | BPOL | 26.0834 |
QED | 0.178 |
Synth | 4.005 |
Natural Product Likeliness | 1.344 |
NR-PPAR-gamma | 0.814 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 0.093 |
HIA | 0.948 |
CACO-2 | -6.656 |
MDCK | 0.0000219 |
BBB | 0.106 |
PPB | 0.879015 |
VDSS | 0.495 |
FU | 0.131203 |
CYP1A2-inh | 0.098 |
CYP1A2-sub | 0.015 |
CYP2c19-inh | 0.012 |
CYP2c19-sub | 0.036 |
CYP2c9-inh | 0.028 |
CYP2c9-sub | 0.059 |
CYP2d6-inh | 0.008 |
CYP2d6-sub | 0.123 |
CYP3a4-inh | 0.025 |
CYP3a4-sub | 0.004 |
CL | 8.694 |
T12 | 0.966 |
hERG | 0.114 |
Ames | 0.127 |
ROA | 0.002 |
SkinSen | 0.917 |
Carcinogencity | 0.022 |
EI | 0.516 |
Respiratory | 0.01 |
NR-Aromatase | 0.338 |
Antiviral | Yes |
Prediction | 0.884513 |