Chemoinformaics analysis of 2-Propylheptanol
Molecular Weight | 158.285 | nRot | 7 |
Heavy Atom Molecular Weight | 136.109 | nRig | 0 |
Exact Molecular Weight | 158.167 | nRing | 0 |
Solubility: LogS | -3.276 | nHRing | 0 |
Solubility: LogP | 3.826 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 33 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 11 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 10 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 32.1714 |
nHD | 1 | BPOL | 22.0706 |
QED | 0.565 |
Synth | 2.512 |
Natural Product Likeliness | 1.611 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.004 |
HIA | 0.003 |
CACO-2 | -4.18 |
MDCK | 0.0000193 |
BBB | 0.906 |
PPB | 0.928321 |
VDSS | 1.21 |
FU | 0.0656835 |
CYP1A2-inh | 0.85 |
CYP1A2-sub | 0.731 |
CYP2c19-inh | 0.199 |
CYP2c19-sub | 0.547 |
CYP2c9-inh | 0.205 |
CYP2c9-sub | 0.458 |
CYP2d6-inh | 0.094 |
CYP2d6-sub | 0.31 |
CYP3a4-inh | 0.068 |
CYP3a4-sub | 0.131 |
CL | 8.328 |
T12 | 0.538 |
hERG | 0.062 |
Ames | 0.006 |
ROA | 0.028 |
SkinSen | 0.798 |
Carcinogencity | 0.052 |
EI | 0.987 |
Respiratory | 0.249 |
NR-Aromatase | 0.008 |
Antiviral | No |
Prediction | 0.854933 |