Chemoinformaics analysis of [(1R,2S,5R,8S)-4,4,8-TRIMETHYL-1-TRICYCLO[6.3.1.02,5]DODECANYL] ACETATE
Molecular Weight | 264.409 | nRot | 1 |
Heavy Atom Molecular Weight | 236.185 | nRig | 13 |
Exact Molecular Weight | 264.209 | nRing | 3 |
Solubility: LogS | -5.011 | nHRing | 0 |
Solubility: LogP | 4.202 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 47 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 19 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 17 | 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 | 48.6642 |
nHD | 0 | BPOL | 30.6938 |
QED | 0.61 |
Synth | 4.188 |
Natural Product Likeliness | 2.949 |
NR-PPAR-gamma | 0.009 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.868 |
Pgp-sub | 0 |
HIA | 0.006 |
CACO-2 | -4.588 |
MDCK | 0.0000227 |
BBB | 0.855 |
PPB | 0.854545 |
VDSS | 1.604 |
FU | 0.160649 |
CYP1A2-inh | 0.092 |
CYP1A2-sub | 0.727 |
CYP2c19-inh | 0.322 |
CYP2c19-sub | 0.934 |
CYP2c9-inh | 0.109 |
CYP2c9-sub | 0.414 |
CYP2d6-inh | 0.036 |
CYP2d6-sub | 0.851 |
CYP3a4-inh | 0.301 |
CYP3a4-sub | 0.394 |
CL | 12.667 |
T12 | 0.156 |
hERG | 0.032 |
Ames | 0.011 |
ROA | 0.041 |
SkinSen | 0.855 |
Carcinogencity | 0.877 |
EI | 0.712 |
Respiratory | 0.95 |
NR-Aromatase | 0.149 |
Antiviral | Yes |
Prediction | 0.619845 |