Chemoinformaics analysis of 2,2-DIMETHYL-3-[(2Z)-3-METHYLPENTA-2,4-DIENYL]OXIRANE
Molecular Weight | 152.237 | nRot | 3 |
Heavy Atom Molecular Weight | 136.109 | nRig | 18 |
Exact Molecular Weight | 152.12 | nRing | 1 |
Solubility: LogS | -4.285 | nHRing | 1 |
Solubility: LogP | 4.048 | No. of Aliphatic Rings | 1 |
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 | 1 |
No. of Heavy Atom | 11 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 10 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 28.1707 |
nHD | 0 | BPOL | 17.7873 |
QED | 0.815 |
Synth | 4.489 |
Natural Product Likeliness | 1.502 |
NR-PPAR-gamma | 0.911 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.015 |
Pgp-sub | 0.258 |
HIA | 0.019 |
CACO-2 | -5.089 |
MDCK | 0.0000256 |
BBB | 0.133 |
PPB | 0.970889 |
VDSS | 0.819 |
FU | 0.0380159 |
CYP1A2-inh | 0.028 |
CYP1A2-sub | 0.63 |
CYP2c19-inh | 0.07 |
CYP2c19-sub | 0.58 |
CYP2c9-inh | 0.41 |
CYP2c9-sub | 0.957 |
CYP2d6-inh | 0.017 |
CYP2d6-sub | 0.785 |
CYP3a4-inh | 0.036 |
CYP3a4-sub | 0.283 |
CL | 13.811 |
T12 | 0.708 |
hERG | 0.007 |
Ames | 0.295 |
ROA | 0.794 |
SkinSen | 0.599 |
Carcinogencity | 0.759 |
EI | 0.613 |
Respiratory | 0.971 |
NR-Aromatase | 0.931 |
Antiviral | No |
Prediction | 0.918841 |