Chemoinformaics analysis of 1-Hexyl-3-methylcyclopentane
Molecular Weight | 168.324 | nRot | 5 |
Heavy Atom Molecular Weight | 144.132 | nRig | 25 |
Exact Molecular Weight | 168.188 | nRing | 1 |
Solubility: LogS | -3.648 | nHRing | 0 |
Solubility: LogP | 1.771 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 36 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 12 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 12 | 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 | 36.043 |
nHD | 0 | BPOL | 24.077 |
QED | 0.817 |
Synth | 4.463 |
Natural Product Likeliness | 1.507 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.074 |
Pgp-sub | 0.75 |
HIA | 0.003 |
CACO-2 | -4.912 |
MDCK | 0.0000179 |
BBB | 0.983 |
PPB | 0.742824 |
VDSS | 2.742 |
FU | 0.238389 |
CYP1A2-inh | 0.067 |
CYP1A2-sub | 0.778 |
CYP2c19-inh | 0.088 |
CYP2c19-sub | 0.95 |
CYP2c9-inh | 0.009 |
CYP2c9-sub | 0.741 |
CYP2d6-inh | 0.884 |
CYP2d6-sub | 0.905 |
CYP3a4-inh | 0.776 |
CYP3a4-sub | 0.929 |
CL | 5.178 |
T12 | 0.164 |
hERG | 0.167 |
Ames | 0.117 |
ROA | 0.539 |
SkinSen | 0.163 |
Carcinogencity | 0.42 |
EI | 0.007 |
Respiratory | 0.926 |
NR-Aromatase | 0.025 |
Antiviral | Yes |
Prediction | 0.518214 |