Chemoinformaics analysis of (6S)-2,2-dimethyl-6-[(1S)-4-methylcyclohex-3-en-1-yl]oxan-3-one
Molecular Weight | 222.328 | nRot | 1 |
Heavy Atom Molecular Weight | 200.152 | nRig | 13 |
Exact Molecular Weight | 222.162 | nRing | 2 |
Solubility: LogS | -3.003 | nHRing | 1 |
Solubility: LogP | 3.088 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 38 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 14 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 39.6534 |
nHD | 0 | BPOL | 24.6746 |
QED | 0.636 |
Synth | 3.801 |
Natural Product Likeliness | 2.405 |
NR-PPAR-gamma | 0.014 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.115 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -4.543 |
MDCK | 0.0000183 |
BBB | 0.861 |
PPB | 0.906067 |
VDSS | 1.463 |
FU | 0.0613164 |
CYP1A2-inh | 0.067 |
CYP1A2-sub | 0.692 |
CYP2c19-inh | 0.135 |
CYP2c19-sub | 0.936 |
CYP2c9-inh | 0.054 |
CYP2c9-sub | 0.884 |
CYP2d6-inh | 0.007 |
CYP2d6-sub | 0.83 |
CYP3a4-inh | 0.027 |
CYP3a4-sub | 0.283 |
CL | 10.007 |
T12 | 0.774 |
hERG | 0.015 |
Ames | 0.035 |
ROA | 0.054 |
SkinSen | 0.369 |
Carcinogencity | 0.932 |
EI | 0.433 |
Respiratory | 0.627 |
NR-Aromatase | 0.01 |
Antiviral | Yes |
Prediction | 0.889749 |