Chemoinformaics analysis of (5AR,5BR,7S,7AR,9S,11AR,11BR,13AR,13BR)-5A,5B,8,8,11A,13B-HEXAMETHYL-3-PROPAN-2-YL-1,2,6,7,7A,9,10,11,11B,12,13,13A-DODECAHYDROCYCLOPENTA[A]CHRYSENE-7,9-DIOL
Molecular Weight | 440.712 | nRot | 1 |
Heavy Atom Molecular Weight | 392.328 | nRig | 3 |
Exact Molecular Weight | 440.365 | nRing | 5 |
Solubility: LogS | -4.811 | nHRing | 0 |
Solubility: LogP | 5.566 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 80 | 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 | 48 | 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 | 83.7101 |
nHD | 2 | BPOL | 48.1539 |
QED | 0.258 |
Synth | 2.584 |
Natural Product Likeliness | 1.679 |
NR-PPAR-gamma | 0.097 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.233 |
Pgp-sub | 0.003 |
HIA | 0.005 |
CACO-2 | -4.698 |
MDCK | 0.0000166 |
BBB | 0.99 |
PPB | 0.908712 |
VDSS | 2.722 |
FU | 0.041697 |
CYP1A2-inh | 0.768 |
CYP1A2-sub | 0.421 |
CYP2c19-inh | 0.523 |
CYP2c19-sub | 0.487 |
CYP2c9-inh | 0.276 |
CYP2c9-sub | 0.93 |
CYP2d6-inh | 0.271 |
CYP2d6-sub | 0.733 |
CYP3a4-inh | 0.541 |
CYP3a4-sub | 0.136 |
CL | 2.715 |
T12 | 0.308 |
hERG | 0.169 |
Ames | 0.723 |
ROA | 0.508 |
SkinSen | 0.99 |
Carcinogencity | 0.607 |
EI | 0.975 |
Respiratory | 0.964 |
NR-Aromatase | 0.67 |
Antiviral | No |
Prediction | 0.76898 |