Chemoinformaics analysis of Sarmentologenin [German]
Molecular Weight | 422.518 | nRot | 2 |
Heavy Atom Molecular Weight | 388.246 | nRig | 25 |
Exact Molecular Weight | 422.23 | nRing | 5 |
Solubility: LogS | -2.609 | nHRing | 1 |
Solubility: LogP | 0.593 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 64 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 30 | No. of Aromatic Carbocycles | 0 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 23 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 7 | No. of Arom Bond | 0 |
nHA | 7 | APOL | 66.695 |
nHD | 5 | BPOL | 36.713 |
QED | 0.427 |
Synth | 5.237 |
Natural Product Likeliness | 2.814 |
NR-PPAR-gamma | 0.221 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0.998 |
HIA | 0.288 |
CACO-2 | -6.114 |
MDCK | 0.0000386 |
BBB | 0.505 |
PPB | 0.872193 |
VDSS | 0.65 |
FU | 0.162995 |
CYP1A2-inh | 0.007 |
CYP1A2-sub | 0.71 |
CYP2c19-inh | 0.006 |
CYP2c19-sub | 0.277 |
CYP2c9-inh | 0.017 |
CYP2c9-sub | 0.121 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.097 |
CYP3a4-inh | 0.293 |
CYP3a4-sub | 0.123 |
CL | 5.769 |
T12 | 0.489 |
hERG | 0.075 |
Ames | 0.016 |
ROA | 0.938 |
SkinSen | 0.366 |
Carcinogencity | 0.929 |
EI | 0.02 |
Respiratory | 0.958 |
NR-Aromatase | 0.899 |
Antiviral | Yes |
Prediction | 0.712085 |