Chemoinformaics analysis of (1R,3AR,5AR,5BR,7AR,11AR,11BR,13AR,13BR)-3A,5A,5B,8,8,11A-HEXAMETHYL-1-PROP-1-EN-2-YL-2,3,4,5,6,7,7A,11B,12,13,13A,13B-DODECAHYDRO-1H-CYCLOPENTA[A]CHRYSEN-9-ONE
Molecular Weight | 422.697 | nRot | 1 |
Heavy Atom Molecular Weight | 376.329 | nRig | 27 |
Exact Molecular Weight | 422.355 | nRing | 5 |
Solubility: LogS | -6.601 | nHRing | 0 |
Solubility: LogP | 6.688 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 77 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 46 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 81.5745 |
nHD | 0 | BPOL | 47.0155 |
QED | 0.423 |
Synth | 4.99 |
Natural Product Likeliness | 2.736 |
NR-PPAR-gamma | 0.01 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.446 |
Pgp-sub | 0 |
HIA | 0.094 |
CACO-2 | -5.174 |
MDCK | 0.00000743 |
BBB | 0.932 |
PPB | 0.975269 |
VDSS | 1.395 |
FU | 0.0267693 |
CYP1A2-inh | 0.011 |
CYP1A2-sub | 0.572 |
CYP2c19-inh | 0.035 |
CYP2c19-sub | 0.962 |
CYP2c9-inh | 0.08 |
CYP2c9-sub | 0.282 |
CYP2d6-inh | 0.027 |
CYP2d6-sub | 0.617 |
CYP3a4-inh | 0.187 |
CYP3a4-sub | 0.396 |
CL | 20.906 |
T12 | 0.033 |
hERG | 0.009 |
Ames | 0.043 |
ROA | 0.609 |
SkinSen | 0.173 |
Carcinogencity | 0.006 |
EI | 0.183 |
Respiratory | 0.945 |
NR-Aromatase | 0.84 |
Antiviral | No |
Prediction | 0.599632 |