Chemoinformaics analysis of (5AR,5BR,7AR,9S,11AR,11BR,13AR,13BR)-9-HYDROXY-5A,5B,8,8,11A,13B-HEXAMETHYL-3-PROPAN-2-YL-2,6,7A,9,10,11,11B,12,13,13A-DECAHYDRO-1H-CYCLOPENTA[A]CHRYSEN-7-ONE
Molecular Weight | 438.696 | nRot | 1 |
Heavy Atom Molecular Weight | 392.328 | nRig | 23 |
Exact Molecular Weight | 438.35 | nRing | 5 |
Solubility: LogS | -6.011 | nHRing | 0 |
Solubility: LogP | 3.586 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 78 | 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 | 3 |
No. of Hydrogen atom | 46 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 82.3765 |
nHD | 1 | BPOL | 47.0155 |
QED | 0.463 |
Synth | 2.76 |
Natural Product Likeliness | -0.008 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.032 |
Pgp-sub | 0.999 |
HIA | 0.012 |
CACO-2 | -4.998 |
MDCK | 0.0000122 |
BBB | 0.24 |
PPB | 0.799625 |
VDSS | 0.568 |
FU | 0.063211 |
CYP1A2-inh | 0.493 |
CYP1A2-sub | 0.962 |
CYP2c19-inh | 0.366 |
CYP2c19-sub | 0.822 |
CYP2c9-inh | 0.039 |
CYP2c9-sub | 0.757 |
CYP2d6-inh | 0.748 |
CYP2d6-sub | 0.84 |
CYP3a4-inh | 0.075 |
CYP3a4-sub | 0.288 |
CL | 6.189 |
T12 | 0.525 |
hERG | 0.36 |
Ames | 0.968 |
ROA | 0.69 |
SkinSen | 0.734 |
Carcinogencity | 0.886 |
EI | 0.257 |
Respiratory | 0.963 |
NR-Aromatase | 0.91 |
Antiviral | Yes |
Prediction | 0.654706 |