Chemoinformaics analysis of 6-Methylheptan-2-one
Molecular Weight | 128.215 | nRot | 4 |
Heavy Atom Molecular Weight | 112.087 | nRig | 63 |
Exact Molecular Weight | 128.12 | nRing | 0 |
Solubility: LogS | -1.422 | nHRing | 0 |
Solubility: LogP | -1.029 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 25 | 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 | 16 | 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 | 24.8307 |
nHD | 0 | BPOL | 16.9193 |
QED | 0.059 |
Synth | 7.59 |
Natural Product Likeliness | 2.146 |
NR-PPAR-gamma | 0.91 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.849 |
Pgp-sub | 0.015 |
HIA | 1 |
CACO-2 | -6.363 |
MDCK | 0.000767659 |
BBB | 0.12 |
PPB | 0.52935 |
VDSS | -0.624 |
FU | 0.147034 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.01 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.047 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.032 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.051 |
CYP3a4-inh | 0.003 |
CYP3a4-sub | 0 |
CL | -0.874 |
T12 | 0.008 |
hERG | 0.001 |
Ames | 0.054 |
ROA | 0.278 |
SkinSen | 0 |
Carcinogencity | 0.008 |
EI | 0 |
Respiratory | 0.019 |
NR-Aromatase | 0.795 |
Antiviral | No |
Prediction | 0.955514 |