Chemoinformaics analysis of 37-hydroxy-hexatetracont-1-en-15-one
Molecular Weight | 675.224 | nRot | 43 |
Heavy Atom Molecular Weight | 584.504 | nRig | 2 |
Exact Molecular Weight | 674.694 | nRing | 0 |
Solubility: LogS | -7.812 | nHRing | 0 |
Solubility: LogP | 16.443 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 138 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 48 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 90 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 46 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 138.435 |
nHD | 1 | BPOL | 91.1566 |
QED | 0.052 |
Synth | 2.998 |
Natural Product Likeliness | 0.545 |
NR-PPAR-gamma | 0.194 |
Lipinski | Rejected |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.002 |
HIA | 0.008 |
CACO-2 | -5.642 |
MDCK | 0.000000882 |
BBB | 0 |
PPB | 1.05141 |
VDSS | 3.621 |
FU | 0.00190649 |
CYP1A2-inh | 0.009 |
CYP1A2-sub | 0.092 |
CYP2c19-inh | 0.048 |
CYP2c19-sub | 0.034 |
CYP2c9-inh | 0.004 |
CYP2c9-sub | 0.987 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.024 |
CYP3a4-inh | 0.107 |
CYP3a4-sub | 0.004 |
CL | 4.798 |
T12 | 0.006 |
hERG | 0.529 |
Ames | 0.005 |
ROA | 0.001 |
SkinSen | 0.99 |
Carcinogencity | 0.008 |
EI | 0.904 |
Respiratory | 0.319 |
NR-Aromatase | 0.016 |
Antiviral | Yes |
Prediction | 0.628032 |