Chemoinformaics analysis of 3-Methylpentadecane
Molecular Weight | 226.448 | nRot | 12 |
Heavy Atom Molecular Weight | 192.176 | nRig | 20 |
Exact Molecular Weight | 226.266 | nRing | 0 |
Solubility: LogS | -7.073 | nHRing | 0 |
Solubility: LogP | 7.546 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 50 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 16 | 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 | 49.391 |
nHD | 0 | BPOL | 34.109 |
QED | 0.463 |
Synth | 4.371 |
Natural Product Likeliness | 2.388 |
NR-PPAR-gamma | 0.008 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.179 |
Pgp-sub | 0.001 |
HIA | 0.004 |
CACO-2 | -4.822 |
MDCK | 0.0000118 |
BBB | 0.852 |
PPB | 0.985217 |
VDSS | 1.621 |
FU | 0.0132621 |
CYP1A2-inh | 0.043 |
CYP1A2-sub | 0.5 |
CYP2c19-inh | 0.07 |
CYP2c19-sub | 0.954 |
CYP2c9-inh | 0.081 |
CYP2c9-sub | 0.364 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.58 |
CYP3a4-inh | 0.149 |
CYP3a4-sub | 0.699 |
CL | 19.146 |
T12 | 0.017 |
hERG | 0.195 |
Ames | 0.019 |
ROA | 0.01 |
SkinSen | 0.937 |
Carcinogencity | 0.01 |
EI | 0.016 |
Respiratory | 0.227 |
NR-Aromatase | 0.004 |
Antiviral | Yes |
Prediction | 0.69773 |