Chemoinformaics analysis of Cyclopentane, 1,2,3-trimethyl-, (1alpha,2alpha,3beta)-
Molecular Weight | 112.216 | nRot | 0 |
Heavy Atom Molecular Weight | 96.088 | nRig | 5 |
Exact Molecular Weight | 112.125 | nRing | 1 |
Solubility: LogS | -4.261 | nHRing | 0 |
Solubility: LogP | 3.644 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 24 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 8 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 8 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 0 | No. of Arom Bond | 0 |
nHA | 0 | APOL | 24.0287 |
nHD | 0 | BPOL | 16.0513 |
QED | 0.452 |
Synth | 3.007 |
Natural Product Likeliness | 1.188 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.004 |
CACO-2 | -4.315 |
MDCK | 0.0000183 |
BBB | 0.901 |
PPB | 0.925561 |
VDSS | 1.84 |
FU | 0.0657914 |
CYP1A2-inh | 0.726 |
CYP1A2-sub | 0.756 |
CYP2c19-inh | 0.069 |
CYP2c19-sub | 0.92 |
CYP2c9-inh | 0.221 |
CYP2c9-sub | 0.253 |
CYP2d6-inh | 0.011 |
CYP2d6-sub | 0.312 |
CYP3a4-inh | 0.077 |
CYP3a4-sub | 0.473 |
CL | 12.845 |
T12 | 0.209 |
hERG | 0.015 |
Ames | 0.068 |
ROA | 0.045 |
SkinSen | 0.261 |
Carcinogencity | 0.154 |
EI | 0.99 |
Respiratory | 0.317 |
NR-Aromatase | 0.002 |
Antiviral | No |
Prediction | 0.954681 |