Chemoinformaics analysis of (3AS,4S,5AR,5BR,7AR,9S,11AR,11BR,13R,13AR,13BS)-5A,5B,8,8,11A,13B-HEXAMETHYL-3-METHYLIDENE-2,3A,4,5,6,7,7A,9,10,11,11B,12,13,13A-TETRADECAHYDRO-1H-CYCLOPENTA[A]CHRYSENE-4,9,13-TRIOL
Molecular Weight | 430.673 | nRot | 0 |
Heavy Atom Molecular Weight | 384.305 | nRig | 18 |
Exact Molecular Weight | 430.345 | nRing | 5 |
Solubility: LogS | -4.307 | nHRing | 0 |
Solubility: LogP | 3.056 | 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 | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 5 |
No. of Hydrogen atom | 46 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 28 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 79.8385 |
nHD | 3 | BPOL | 46.1475 |
QED | 0.749 |
Synth | 2.265 |
Natural Product Likeliness | 0.828 |
NR-PPAR-gamma | 0.076 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.902 |
Pgp-sub | 0.032 |
HIA | 0.011 |
CACO-2 | -4.723 |
MDCK | 0.0000412 |
BBB | 0.053 |
PPB | 0.78612 |
VDSS | 0.73 |
FU | 0.223028 |
CYP1A2-inh | 0.537 |
CYP1A2-sub | 0.978 |
CYP2c19-inh | 0.407 |
CYP2c19-sub | 0.74 |
CYP2c9-inh | 0.386 |
CYP2c9-sub | 0.885 |
CYP2d6-inh | 0.048 |
CYP2d6-sub | 0.93 |
CYP3a4-inh | 0.691 |
CYP3a4-sub | 0.524 |
CL | 6.741 |
T12 | 0.674 |
hERG | 0.09 |
Ames | 0.219 |
ROA | 0.121 |
SkinSen | 0.74 |
Carcinogencity | 0.029 |
EI | 0.237 |
Respiratory | 0.463 |
NR-Aromatase | 0.829 |
Antiviral | No |
Prediction | 0.580586 |