Chemoinformaics analysis of [(3R,3AS,5AR,5BR,7AR,9S,11AR,11BR,13AR,13BS)-5A,5B,8,8,11A,13B-HEXAMETHYL-3-PROP-1-EN-2-YL-1,2,3,3A,4,5,6,7,7A,9,10,11,11B,12,13,13A-HEXADECAHYDROCYCLOPENTA[A]CHRYSEN-9-YL] ACETATE
Molecular Weight | 468.766 | nRot | 2 |
Heavy Atom Molecular Weight | 416.35 | nRig | 8 |
Exact Molecular Weight | 468.397 | nRing | 5 |
Solubility: LogS | -7.816 | nHRing | 0 |
Solubility: LogP | 16.868 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 86 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 5 |
No. of Hydrogen atom | 52 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 32 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 89.7172 |
nHD | 0 | BPOL | 54.7708 |
QED | 0.026 |
Synth | 3.731 |
Natural Product Likeliness | 0.477 |
NR-PPAR-gamma | 0.062 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.844 |
HIA | 0.029 |
CACO-2 | -4.8 |
MDCK | 0.00000599 |
BBB | 0 |
PPB | 1.15735 |
VDSS | 4.153 |
FU | 0.00596203 |
CYP1A2-inh | 0.017 |
CYP1A2-sub | 0.061 |
CYP2c19-inh | 0.067 |
CYP2c19-sub | 0.022 |
CYP2c9-inh | 0.022 |
CYP2c9-sub | 0.989 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.008 |
CYP3a4-inh | 0.195 |
CYP3a4-sub | 0.005 |
CL | 5.049 |
T12 | 0.006 |
hERG | 0.081 |
Ames | 0.009 |
ROA | 0 |
SkinSen | 0.999 |
Carcinogencity | 0.208 |
EI | 0.763 |
Respiratory | 0.083 |
NR-Aromatase | 0.086 |
Antiviral | No |
Prediction | 0.686643 |