Chemoinformaics analysis of 1-METHYLHEPTYL ACETATE
Molecular Weight | 172.268 | nRot | 6 |
Heavy Atom Molecular Weight | 152.108 | nRig | 1 |
Exact Molecular Weight | 172.146 | nRing | 0 |
Solubility: LogS | -2.85 | nHRing | 0 |
Solubility: LogP | 3.531 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 32 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 12 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | 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 | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 31.6399 |
nHD | 0 | BPOL | 22.6681 |
QED | 0.455 |
Synth | 2.374 |
Natural Product Likeliness | 1.194 |
NR-PPAR-gamma | 0.019 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.035 |
Pgp-sub | 0.001 |
HIA | 0.002 |
CACO-2 | -4.383 |
MDCK | 0.0000263 |
BBB | 0.983 |
PPB | 0.890914 |
VDSS | 1.123 |
FU | 0.143413 |
CYP1A2-inh | 0.845 |
CYP1A2-sub | 0.368 |
CYP2c19-inh | 0.12 |
CYP2c19-sub | 0.592 |
CYP2c9-inh | 0.137 |
CYP2c9-sub | 0.647 |
CYP2d6-inh | 0.043 |
CYP2d6-sub | 0.11 |
CYP3a4-inh | 0.097 |
CYP3a4-sub | 0.219 |
CL | 4.905 |
T12 | 0.611 |
hERG | 0.008 |
Ames | 0.008 |
ROA | 0.01 |
SkinSen | 0.91 |
Carcinogencity | 0.275 |
EI | 0.984 |
Respiratory | 0.034 |
NR-Aromatase | 0.007 |
Antiviral | No |
Prediction | 0.916474 |