Chemoinformaics analysis of (3AS,5AR,5BS,7AS,10R,11R,11AS,13AS,13BS)-11-HYDROXY-1-(HYDROXYMETHYL)-3,3,5A,5B,10,11,13B-HEPTAMETHYL-4,5,6,7,8,9,10,11A,13,13A-DECAHYDRO-3AH-CYCLOPENTA[A]CHRYSENE-7A-CARBOXYLIC ACID
Molecular Weight | 470.694 | nRot | 2 |
Heavy Atom Molecular Weight | 424.326 | nRig | 26 |
Exact Molecular Weight | 470.34 | nRing | 5 |
Solubility: LogS | -4.325 | nHRing | 0 |
Solubility: LogP | 4.959 | No. of Aliphatic Rings | 5 |
Acid Count | 1 | 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 | 34 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | 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 | 4 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 83.9805 |
nHD | 3 | BPOL | 47.0155 |
QED | 0.434 |
Synth | 5.162 |
Natural Product Likeliness | 3.232 |
NR-PPAR-gamma | 0.699 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0 |
HIA | 0.019 |
CACO-2 | -5.318 |
MDCK | 0.0000149 |
BBB | 0.952 |
PPB | 0.955997 |
VDSS | 0.662 |
FU | 0.0337453 |
CYP1A2-inh | 0.004 |
CYP1A2-sub | 0.498 |
CYP2c19-inh | 0.011 |
CYP2c19-sub | 0.921 |
CYP2c9-inh | 0.1 |
CYP2c9-sub | 0.483 |
CYP2d6-inh | 0.007 |
CYP2d6-sub | 0.233 |
CYP3a4-inh | 0.153 |
CYP3a4-sub | 0.444 |
CL | 1.761 |
T12 | 0.027 |
hERG | 0 |
Ames | 0.015 |
ROA | 0.243 |
SkinSen | 0.01 |
Carcinogencity | 0.132 |
EI | 0.645 |
Respiratory | 0.985 |
NR-Aromatase | 0.93 |
Antiviral | Yes |
Prediction | 0.70863 |