Chemoinformaics analysis of (3R,3AR,5AR,5BR,7AR,9R,11AR,11BR,13AS,13BS)-3A,5A,5B,8,8,11A-HEXAMETHYL-3-PROPAN-2-YL-2,3,4,5,6,7,7A,9,10,11,11B,12,13,13A-TETRADECAHYDRO-1H-CYCLOPENTA[A]CHRYSENE-9,13B-DIOL
Molecular Weight | 444.744 | nRot | 1 |
Heavy Atom Molecular Weight | 392.328 | nRig | 1 |
Exact Molecular Weight | 444.397 | nRing | 5 |
Solubility: LogS | 0.856 | nHRing | 0 |
Solubility: LogP | 0.386 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 84 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 32 | 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 | 30 | 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 | 86.3772 |
nHD | 2 | BPOL | 52.1668 |
QED | 0.491 |
Synth | 1.644 |
Natural Product Likeliness | 0.276 |
NR-PPAR-gamma | 0.023 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.002 |
Pgp-sub | 0.017 |
HIA | 0.009 |
CACO-2 | -4.807 |
MDCK | 0.000273534 |
BBB | 0.861 |
PPB | 0.338115 |
VDSS | 0.253 |
FU | 0.691424 |
CYP1A2-inh | 0.018 |
CYP1A2-sub | 0.121 |
CYP2c19-inh | 0.026 |
CYP2c19-sub | 0.069 |
CYP2c9-inh | 0.004 |
CYP2c9-sub | 0.838 |
CYP2d6-inh | 0.013 |
CYP2d6-sub | 0.236 |
CYP3a4-inh | 0.01 |
CYP3a4-sub | 0.046 |
CL | 6.993 |
T12 | 0.824 |
hERG | 0.009 |
Ames | 0.012 |
ROA | 0.05 |
SkinSen | 0.247 |
Carcinogencity | 0.08 |
EI | 0.992 |
Respiratory | 0.071 |
NR-Aromatase | 0.004 |
Antiviral | No |
Prediction | 0.8563 |