Chemoinformaics analysis of 7alpha-Acetoxyroyleanone
Molecular Weight | 374.477 | nRot | 2 |
Heavy Atom Molecular Weight | 344.237 | nRig | 17 |
Exact Molecular Weight | 374.209 | nRing | 3 |
Solubility: LogS | -4.316 | nHRing | 0 |
Solubility: LogP | 4.599 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 57 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 27 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 22 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 5 | No. of Arom Bond | 0 |
nHA | 5 | APOL | 60.7538 |
nHD | 1 | BPOL | 34.4362 |
QED | 0.388 |
Synth | 4.231 |
Natural Product Likeliness | 1.887 |
NR-PPAR-gamma | 0.677 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.9 |
Pgp-sub | 0.002 |
HIA | 0.704 |
CACO-2 | -4.978 |
MDCK | 0.0000244 |
BBB | 0.084 |
PPB | 0.996286 |
VDSS | 2.204 |
FU | 0.0331295 |
CYP1A2-inh | 0.318 |
CYP1A2-sub | 0.465 |
CYP2c19-inh | 0.124 |
CYP2c19-sub | 0.56 |
CYP2c9-inh | 0.372 |
CYP2c9-sub | 0.91 |
CYP2d6-inh | 0.128 |
CYP2d6-sub | 0.261 |
CYP3a4-inh | 0.157 |
CYP3a4-sub | 0.288 |
CL | 1.513 |
T12 | 0.32 |
hERG | 0.01 |
Ames | 0.024 |
ROA | 0.19 |
SkinSen | 0.562 |
Carcinogencity | 0.169 |
EI | 0.834 |
Respiratory | 0.912 |
NR-Aromatase | 0.848 |
Antiviral | Yes |
Prediction | 0.544039 |