Chemoinformaics analysis of 1-ACETOXY-P-MENTHANE-3-ONE
Molecular Weight | 212.289 | nRot | 2 |
Heavy Atom Molecular Weight | 192.129 | nRig | 8 |
Exact Molecular Weight | 212.141 | nRing | 1 |
Solubility: LogS | -1.608 | nHRing | 0 |
Solubility: LogP | 1.974 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 35 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 15 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 12 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 35.7819 |
nHD | 0 | BPOL | 23.5361 |
QED | 0.66 |
Synth | 3.778 |
Natural Product Likeliness | 2.3 |
NR-PPAR-gamma | 0.008 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.009 |
Pgp-sub | 0.001 |
HIA | 0.006 |
CACO-2 | -4.444 |
MDCK | 0.0000236 |
BBB | 0.991 |
PPB | 0.475659 |
VDSS | 0.714 |
FU | 0.630805 |
CYP1A2-inh | 0.037 |
CYP1A2-sub | 0.136 |
CYP2c19-inh | 0.028 |
CYP2c19-sub | 0.853 |
CYP2c9-inh | 0.041 |
CYP2c9-sub | 0.132 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.213 |
CYP3a4-inh | 0.119 |
CYP3a4-sub | 0.387 |
CL | 8.701 |
T12 | 0.638 |
hERG | 0.005 |
Ames | 0.026 |
ROA | 0.17 |
SkinSen | 0.083 |
Carcinogencity | 0.056 |
EI | 0.355 |
Respiratory | 0.02 |
NR-Aromatase | 0.005 |
Antiviral | Yes |
Prediction | 0.574692 |