Chemoinformaics analysis of Pentane
Molecular Weight | 72.151 | nRot | 2 |
Heavy Atom Molecular Weight | 60.055 | nRig | 0 |
Exact Molecular Weight | 72.0939 | nRing | 0 |
Solubility: LogS | -3.202 | nHRing | 0 |
Solubility: LogP | 3.374 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 17 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 5 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 5 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 0 | No. of Arom Bond | 0 |
nHA | 0 | APOL | 16.3515 |
nHD | 0 | BPOL | 12.0385 |
QED | 0.469 |
Synth | 1.7 |
Natural Product Likeliness | 0.097 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.013 |
HIA | 0.003 |
CACO-2 | -4.134 |
MDCK | 0.0000242 |
BBB | 0.996 |
PPB | 0.841092 |
VDSS | 1.885 |
FU | 0.217564 |
CYP1A2-inh | 0.948 |
CYP1A2-sub | 0.89 |
CYP2c19-inh | 0.294 |
CYP2c19-sub | 0.868 |
CYP2c9-inh | 0.163 |
CYP2c9-sub | 0.795 |
CYP2d6-inh | 0.028 |
CYP2d6-sub | 0.27 |
CYP3a4-inh | 0.022 |
CYP3a4-sub | 0.178 |
CL | 8.711 |
T12 | 0.622 |
hERG | 0.034 |
Ames | 0.008 |
ROA | 0.225 |
SkinSen | 0.313 |
Carcinogencity | 0.143 |
EI | 0.989 |
Respiratory | 0.393 |
NR-Aromatase | 0.004 |
Antiviral | No |
Prediction | 0.948833 |