Chemoinformaics analysis of OCTYL-ISOVALERATE
Molecular Weight | 214.349 | nRot | 9 |
Heavy Atom Molecular Weight | 188.141 | nRig | 1 |
Exact Molecular Weight | 214.193 | nRing | 0 |
Solubility: LogS | -5.293 | nHRing | 0 |
Solubility: LogP | 5.008 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 41 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 15 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 13 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 40.6506 |
nHD | 0 | BPOL | 28.6874 |
QED | 0.429 |
Synth | 1.828 |
Natural Product Likeliness | 0.38 |
NR-PPAR-gamma | 0.009 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.146 |
Pgp-sub | 0.002 |
HIA | 0.002 |
CACO-2 | -4.41 |
MDCK | 0.0000222 |
BBB | 0.584 |
PPB | 0.953099 |
VDSS | 0.623 |
FU | 0.0441746 |
CYP1A2-inh | 0.923 |
CYP1A2-sub | 0.287 |
CYP2c19-inh | 0.769 |
CYP2c19-sub | 0.321 |
CYP2c9-inh | 0.651 |
CYP2c9-sub | 0.884 |
CYP2d6-inh | 0.014 |
CYP2d6-sub | 0.057 |
CYP3a4-inh | 0.18 |
CYP3a4-sub | 0.151 |
CL | 10.724 |
T12 | 0.481 |
hERG | 0.094 |
Ames | 0.005 |
ROA | 0.062 |
SkinSen | 0.937 |
Carcinogencity | 0.164 |
EI | 0.986 |
Respiratory | 0.414 |
NR-Aromatase | 0.009 |
Antiviral | Yes |
Prediction | 0.757585 |