Chemoinformaics analysis of (3S,6S)-2,2,6-TRIMETHYL-6-[(1S)-4-METHYLCYCLOHEX-3-EN-1-YL]OXAN-3-OL
Molecular Weight | 238.371 | nRot | 1 |
Heavy Atom Molecular Weight | 212.163 | nRig | 12 |
Exact Molecular Weight | 238.193 | nRing | 2 |
Solubility: LogS | -2.917 | nHRing | 1 |
Solubility: LogP | 3.748 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 43 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 15 | 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 | 43.9906 |
nHD | 1 | BPOL | 27.8194 |
QED | 0.709 |
Synth | 4 |
Natural Product Likeliness | 3.218 |
NR-PPAR-gamma | 0.01 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.025 |
Pgp-sub | 0.002 |
HIA | 0.006 |
CACO-2 | -4.473 |
MDCK | 0.0000176 |
BBB | 0.466 |
PPB | 0.936095 |
VDSS | 1.413 |
FU | 0.0819287 |
CYP1A2-inh | 0.056 |
CYP1A2-sub | 0.213 |
CYP2c19-inh | 0.065 |
CYP2c19-sub | 0.858 |
CYP2c9-inh | 0.067 |
CYP2c9-sub | 0.505 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.621 |
CYP3a4-inh | 0.037 |
CYP3a4-sub | 0.253 |
CL | 12.714 |
T12 | 0.297 |
hERG | 0.019 |
Ames | 0.009 |
ROA | 0.025 |
SkinSen | 0.167 |
Carcinogencity | 0.84 |
EI | 0.143 |
Respiratory | 0.66 |
NR-Aromatase | 0.016 |
Antiviral | Yes |
Prediction | 0.901728 |