Chemoinformaics analysis of keto alcohol
Molecular Weight | 841.4 | nRot | 45 |
Heavy Atom Molecular Weight | 740.6 | nRig | 7 |
Exact Molecular Weight | 840.757 | nRing | 0 |
Solubility: LogS | 0.649 | nHRing | 0 |
Solubility: LogP | 12.907 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 160 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 60 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 100 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 55 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 5 | No. of Arom Bond | 0 |
nHA | 5 | APOL | 162.539 |
nHD | 3 | BPOL | 99.4527 |
QED | 0.049 |
Synth | 4.044 |
Natural Product Likeliness | 0.777 |
NR-PPAR-gamma | 0.061 |
Lipinski | Rejected |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.428 |
CACO-2 | -5.277 |
MDCK | 0.0000222 |
BBB | 0.001 |
PPB | 1.12097 |
VDSS | 6.671 |
FU | 0.000755075 |
CYP1A2-inh | 0.006 |
CYP1A2-sub | 0.13 |
CYP2c19-inh | 0.045 |
CYP2c19-sub | 0.041 |
CYP2c9-inh | 0.01 |
CYP2c9-sub | 0.995 |
CYP2d6-inh | 0.036 |
CYP2d6-sub | 0.966 |
CYP3a4-inh | 0.193 |
CYP3a4-sub | 0.029 |
CL | 2.904 |
T12 | 0.84 |
hERG | 0.377 |
Ames | 0.059 |
ROA | 0.012 |
SkinSen | 0.994 |
Carcinogencity | 0.027 |
EI | 0.624 |
Respiratory | 0.927 |
NR-Aromatase | 0.14 |
Antiviral | Yes |
Prediction | 0.617595 |