Chemoinformaics analysis of Benzyl nonanoate
Molecular Weight | 248.366 | nRot | 9 |
Heavy Atom Molecular Weight | 224.174 | nRig | 7 |
Exact Molecular Weight | 248.178 | nRing | 1 |
Solubility: LogS | -5.522 | nHRing | 0 |
Solubility: LogP | 5.127 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 42 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 1 |
nHetero | 2 | 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 | 16 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 2 | No. of Arom Bond | 6 |
nHA | 2 | APOL | 44.327 |
nHD | 0 | BPOL | 26.681 |
QED | 0.475 |
Synth | 1.531 |
Natural Product Likeliness | 0.02 |
NR-PPAR-gamma | 0.036 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.052 |
Pgp-sub | 0.002 |
HIA | 0.002 |
CACO-2 | -4.539 |
MDCK | 0.0000189 |
BBB | 0.457 |
PPB | 0.963864 |
VDSS | 0.99 |
FU | 0.0236795 |
CYP1A2-inh | 0.968 |
CYP1A2-sub | 0.262 |
CYP2c19-inh | 0.879 |
CYP2c19-sub | 0.067 |
CYP2c9-inh | 0.645 |
CYP2c9-sub | 0.563 |
CYP2d6-inh | 0.068 |
CYP2d6-sub | 0.062 |
CYP3a4-inh | 0.31 |
CYP3a4-sub | 0.232 |
CL | 9.465 |
T12 | 0.707 |
hERG | 0.221 |
Ames | 0.018 |
ROA | 0.067 |
SkinSen | 0.921 |
Carcinogencity | 0.202 |
EI | 0.969 |
Respiratory | 0.18 |
NR-Aromatase | 0.022 |
Antiviral | Yes |
Prediction | 0.795564 |