Chemoinformaics analysis of 2-Heneicosanone
Molecular Weight | 310.566 | nRot | 18 |
Heavy Atom Molecular Weight | 268.23 | nRig | 1 |
Exact Molecular Weight | 310.324 | nRing | 0 |
Solubility: LogS | -6.934 | nHRing | 0 |
Solubility: LogP | 8.494 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 64 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 42 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 21 | 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 | 63.8773 |
nHD | 0 | BPOL | 43.0027 |
QED | 0.238 |
Synth | 1.698 |
Natural Product Likeliness | 0.329 |
NR-PPAR-gamma | 0.389 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.005 |
CACO-2 | -4.982 |
MDCK | 0.00000774 |
BBB | 0.041 |
PPB | 0.988444 |
VDSS | 2.645 |
FU | 0.0122378 |
CYP1A2-inh | 0.11 |
CYP1A2-sub | 0.179 |
CYP2c19-inh | 0.243 |
CYP2c19-sub | 0.061 |
CYP2c9-inh | 0.073 |
CYP2c9-sub | 0.969 |
CYP2d6-inh | 0.175 |
CYP2d6-sub | 0.079 |
CYP3a4-inh | 0.187 |
CYP3a4-sub | 0.034 |
CL | 3.953 |
T12 | 0.105 |
hERG | 0.346 |
Ames | 0.005 |
ROA | 0.014 |
SkinSen | 0.954 |
Carcinogencity | 0.032 |
EI | 0.914 |
Respiratory | 0.78 |
NR-Aromatase | 0.061 |
Antiviral | No |
Prediction | 0.621063 |