Chemoinformaics analysis of 4-Methyl-4-hepten-3-one
Molecular Weight | 126.199 | nRot | 3 |
Heavy Atom Molecular Weight | 112.087 | nRig | 1 |
Exact Molecular Weight | 126.104 | nRing | 0 |
Solubility: LogS | -7.102 | nHRing | 0 |
Solubility: LogP | 12.126 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 23 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 9 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 8 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 23.4971 |
nHD | 0 | BPOL | 14.9129 |
QED | 0.094 |
Synth | 2.558 |
Natural Product Likeliness | 0.513 |
NR-PPAR-gamma | 0.749 |
Lipinski | Rejected |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.032 |
HIA | 0.005 |
CACO-2 | -5.277 |
MDCK | 0.00000404 |
BBB | 0.001 |
PPB | 0.979029 |
VDSS | 2.045 |
FU | 0.00649123 |
CYP1A2-inh | 0.033 |
CYP1A2-sub | 0.135 |
CYP2c19-inh | 0.083 |
CYP2c19-sub | 0.044 |
CYP2c9-inh | 0.019 |
CYP2c9-sub | 0.976 |
CYP2d6-inh | 0.055 |
CYP2d6-sub | 0.027 |
CYP3a4-inh | 0.159 |
CYP3a4-sub | 0.01 |
CL | 5.529 |
T12 | 0.061 |
hERG | 0.588 |
Ames | 0.003 |
ROA | 0.003 |
SkinSen | 0.969 |
Carcinogencity | 0.013 |
EI | 0.897 |
Respiratory | 0.777 |
NR-Aromatase | 0.079 |
Antiviral | No |
Prediction | 0.95389 |