Chemoinformaics analysis of Allyl hexanoate
Molecular Weight | 156.225 | nRot | 6 |
Heavy Atom Molecular Weight | 140.097 | nRig | 25 |
Exact Molecular Weight | 156.115 | nRing | 0 |
Solubility: LogS | -3.32 | nHRing | 0 |
Solubility: LogP | 1.069 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 27 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 11 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 9 | 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 | 27.3027 |
nHD | 0 | BPOL | 18.6553 |
QED | 0.614 |
Synth | 7.018 |
Natural Product Likeliness | 3.71 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.459 |
Pgp-sub | 0.194 |
HIA | 0.877 |
CACO-2 | -5.023 |
MDCK | 0.0000487 |
BBB | 0.477 |
PPB | 0.148392 |
VDSS | 1.852 |
FU | 0.716925 |
CYP1A2-inh | 0.007 |
CYP1A2-sub | 0.118 |
CYP2c19-inh | 0.004 |
CYP2c19-sub | 0.812 |
CYP2c9-inh | 0.003 |
CYP2c9-sub | 0.037 |
CYP2d6-inh | 0.035 |
CYP2d6-sub | 0.328 |
CYP3a4-inh | 0.096 |
CYP3a4-sub | 0.404 |
CL | 5.681 |
T12 | 0.039 |
hERG | 0.057 |
Ames | 0.038 |
ROA | 0.212 |
SkinSen | 0.015 |
Carcinogencity | 0.04 |
EI | 0.005 |
Respiratory | 0.978 |
NR-Aromatase | 0.004 |
Antiviral | No |
Prediction | 0.950222 |