Chemoinformaics analysis of Cyclopentane, 1,2,4-trimethyl-, trans,cis-
Molecular Weight | 112.216 | nRot | 0 |
Heavy Atom Molecular Weight | 96.088 | nRig | 5 |
Exact Molecular Weight | 112.125 | nRing | 1 |
Solubility: LogS | -4.251 | nHRing | 0 |
Solubility: LogP | 3.541 | 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 | 3.015 |
Natural Product Likeliness | 1.062 |
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 | -4.352 |
MDCK | 0.000021 |
BBB | 0.957 |
PPB | 0.875934 |
VDSS | 2.017 |
FU | 0.106769 |
CYP1A2-inh | 0.842 |
CYP1A2-sub | 0.79 |
CYP2c19-inh | 0.224 |
CYP2c19-sub | 0.858 |
CYP2c9-inh | 0.599 |
CYP2c9-sub | 0.568 |
CYP2d6-inh | 0.012 |
CYP2d6-sub | 0.141 |
CYP3a4-inh | 0.148 |
CYP3a4-sub | 0.304 |
CL | 14.821 |
T12 | 0.287 |
hERG | 0.014 |
Ames | 0.012 |
ROA | 0.049 |
SkinSen | 0.261 |
Carcinogencity | 0.127 |
EI | 0.991 |
Respiratory | 0.172 |
NR-Aromatase | 0.003 |
Antiviral | No |
Prediction | 0.954681 |