Chemoinformaics analysis of 2-Isopropenyl-5-methyl-4-oxo-hex-5-enyl acetate
Molecular Weight | 210.273 | nRot | 6 |
Heavy Atom Molecular Weight | 192.129 | nRig | 4 |
Exact Molecular Weight | 210.126 | nRing | 0 |
Solubility: LogS | -2.288 | nHRing | 0 |
Solubility: LogP | 2.199 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 33 | 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 | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 12 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 34.4483 |
nHD | 0 | BPOL | 21.5297 |
QED | 0.384 |
Synth | 3.469 |
Natural Product Likeliness | 1.431 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.005 |
CACO-2 | -4.477 |
MDCK | 0.0000444 |
BBB | 0.968 |
PPB | 0.594998 |
VDSS | 0.716 |
FU | 0.616389 |
CYP1A2-inh | 0.163 |
CYP1A2-sub | 0.104 |
CYP2c19-inh | 0.103 |
CYP2c19-sub | 0.645 |
CYP2c9-inh | 0.023 |
CYP2c9-sub | 0.092 |
CYP2d6-inh | 0.014 |
CYP2d6-sub | 0.382 |
CYP3a4-inh | 0.025 |
CYP3a4-sub | 0.265 |
CL | 7.507 |
T12 | 0.766 |
hERG | 0.011 |
Ames | 0.117 |
ROA | 0.305 |
SkinSen | 0.641 |
Carcinogencity | 0.706 |
EI | 0.95 |
Respiratory | 0.495 |
NR-Aromatase | 0.029 |
Antiviral | No |
Prediction | 0.586028 |