Chemoinformaics analysis of Dodecane isomer
Molecular Weight | 164.292 | nRot | 0 |
Heavy Atom Molecular Weight | 144.132 | nRig | 14 |
Exact Molecular Weight | 164.156 | nRing | 3 |
Solubility: LogS | -5.168 | nHRing | 0 |
Solubility: LogP | 4.577 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 32 | 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 | 2 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 12 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 0 | No. of Arom Bond | 0 |
nHA | 0 | APOL | 33.3759 |
nHD | 0 | BPOL | 20.0641 |
QED | 0.513 |
Synth | 4.1 |
Natural Product Likeliness | 1.216 |
NR-PPAR-gamma | 0.009 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.011 |
Pgp-sub | 0 |
HIA | 0.004 |
CACO-2 | -4.617 |
MDCK | 0.0000301 |
BBB | 0.601 |
PPB | 0.958541 |
VDSS | 2.218 |
FU | 0.023424 |
CYP1A2-inh | 0.734 |
CYP1A2-sub | 0.761 |
CYP2c19-inh | 0.324 |
CYP2c19-sub | 0.758 |
CYP2c9-inh | 0.412 |
CYP2c9-sub | 0.759 |
CYP2d6-inh | 0.036 |
CYP2d6-sub | 0.884 |
CYP3a4-inh | 0.357 |
CYP3a4-sub | 0.281 |
CL | 12.925 |
T12 | 0.108 |
hERG | 0.054 |
Ames | 0.079 |
ROA | 0.009 |
SkinSen | 0.951 |
Carcinogencity | 0.097 |
EI | 0.976 |
Respiratory | 0.491 |
NR-Aromatase | 0.008 |
Antiviral | No |
Prediction | 0.648167 |