Chemoinformaics analysis of (s)-Cerebronic acid
Molecular Weight | 382.629 | nRot | 21 |
Heavy Atom Molecular Weight | 336.261 | nRig | 2 |
Exact Molecular Weight | 382.345 | nRing | 0 |
Solubility: LogS | -5.11 | nHRing | 0 |
Solubility: LogP | 8.483 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 73 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 27 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 46 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 24 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 73.1585 |
nHD | 2 | BPOL | 47.0155 |
QED | 0.13 |
Synth | 2.491 |
Natural Product Likeliness | 0.627 |
NR-PPAR-gamma | 0.952 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.25 |
HIA | 0.03 |
CACO-2 | -4.904 |
MDCK | 0.0000167 |
BBB | 0.062 |
PPB | 0.98468 |
VDSS | 0.974 |
FU | 0.0156276 |
CYP1A2-inh | 0.188 |
CYP1A2-sub | 0.17 |
CYP2c19-inh | 0.259 |
CYP2c19-sub | 0.048 |
CYP2c9-inh | 0.137 |
CYP2c9-sub | 0.979 |
CYP2d6-inh | 0.028 |
CYP2d6-sub | 0.049 |
CYP3a4-inh | 0.182 |
CYP3a4-sub | 0.016 |
CL | 5.252 |
T12 | 0.56 |
hERG | 0.032 |
Ames | 0.018 |
ROA | 0.013 |
SkinSen | 0.955 |
Carcinogencity | 0.091 |
EI | 0.907 |
Respiratory | 0.901 |
NR-Aromatase | 0.307 |
Antiviral | Yes |
Prediction | 0.56964 |