Chemoinformaics analysis of [(3r,3as,5as,5bs,7ar,9s,11as,13ar,13bs)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-9-yl] acetate
Molecular Weight | 468.766 | nRot | 2 |
Heavy Atom Molecular Weight | 416.35 | nRig | 26 |
Exact Molecular Weight | 468.397 | nRing | 5 |
Solubility: LogS | -6.98 | nHRing | 0 |
Solubility: LogP | 8.109 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 86 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 52 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 32 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 89.7172 |
nHD | 0 | BPOL | 54.7708 |
QED | 0.299 |
Synth | 4.768 |
Natural Product Likeliness | 3.205 |
NR-PPAR-gamma | 0.064 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.992 |
Pgp-sub | 0 |
HIA | 0.01 |
CACO-2 | -4.789 |
MDCK | 0.0000147 |
BBB | 0.037 |
PPB | 0.955298 |
VDSS | 1.225 |
FU | 0.014274 |
CYP1A2-inh | 0.051 |
CYP1A2-sub | 0.152 |
CYP2c19-inh | 0.083 |
CYP2c19-sub | 0.953 |
CYP2c9-inh | 0.19 |
CYP2c9-sub | 0.057 |
CYP2d6-inh | 0.117 |
CYP2d6-sub | 0.089 |
CYP3a4-inh | 0.493 |
CYP3a4-sub | 0.825 |
CL | 8.065 |
T12 | 0.01 |
hERG | 0.788 |
Ames | 0.004 |
ROA | 0.358 |
SkinSen | 0.637 |
Carcinogencity | 0.186 |
EI | 0.065 |
Respiratory | 0.959 |
NR-Aromatase | 0.193 |
Antiviral | No |
Prediction | 0.644227 |