Chemoinformaics analysis of 4-Methyldecane
Molecular Weight | 156.313 | nRot | 7 |
Heavy Atom Molecular Weight | 132.121 | nRig | 16 |
Exact Molecular Weight | 156.188 | nRing | 0 |
Solubility: LogS | -2.763 | nHRing | 0 |
Solubility: LogP | 2.853 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 35 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 11 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 11 | 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 | 34.373 |
nHD | 0 | BPOL | 24.077 |
QED | 0.75 |
Synth | 3.417 |
Natural Product Likeliness | 0.534 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0.311 |
HIA | 0.023 |
CACO-2 | -4.678 |
MDCK | 0.0000264 |
BBB | 0.96 |
PPB | 0.588069 |
VDSS | 7.755 |
FU | 0.331398 |
CYP1A2-inh | 0.074 |
CYP1A2-sub | 0.111 |
CYP2c19-inh | 0.05 |
CYP2c19-sub | 0.794 |
CYP2c9-inh | 0.027 |
CYP2c9-sub | 0.134 |
CYP2d6-inh | 0.973 |
CYP2d6-sub | 0.842 |
CYP3a4-inh | 0.03 |
CYP3a4-sub | 0.6 |
CL | 13.256 |
T12 | 0.631 |
hERG | 0.855 |
Ames | 0.007 |
ROA | 0.068 |
SkinSen | 0.694 |
Carcinogencity | 0.11 |
EI | 0.022 |
Respiratory | 0.733 |
NR-Aromatase | 0.002 |
Antiviral | No |
Prediction | 0.758972 |