Chemoinformaics analysis of [(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ETHYL-6-METHYLHEPT-3-EN-2-YL]-10,13-DIMETHYL-2,3,4,7,8,9,11,12,14,15,16,17-DODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-3-YL] HEXADECANOATE
Molecular Weight | 651.117 | nRot | 20 |
Heavy Atom Molecular Weight | 572.493 | nRig | 48 |
Exact Molecular Weight | 650.6 | nRing | 4 |
Solubility: LogS | -4.278 | nHRing | 0 |
Solubility: LogP | 3.992 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 125 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 47 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 78 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 45 | 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 | 128.764 |
nHD | 0 | BPOL | 80.8541 |
QED | 0.155 |
Synth | 7.232 |
Natural Product Likeliness | 1.528 |
NR-PPAR-gamma | 0.17 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.992 |
Pgp-sub | 0.988 |
HIA | 0.859 |
CACO-2 | -5.432 |
MDCK | 0.0000109 |
BBB | 0.248 |
PPB | 0.895973 |
VDSS | 3.182 |
FU | 0.0960737 |
CYP1A2-inh | 0.002 |
CYP1A2-sub | 0.986 |
CYP2c19-inh | 0.04 |
CYP2c19-sub | 0.889 |
CYP2c9-inh | 0.116 |
CYP2c9-sub | 0.15 |
CYP2d6-inh | 0.895 |
CYP2d6-sub | 0.853 |
CYP3a4-inh | 0.935 |
CYP3a4-sub | 0.933 |
CL | 1.946 |
T12 | 0.002 |
hERG | 0.878 |
Ames | 0.272 |
ROA | 0.998 |
SkinSen | 0.004 |
Carcinogencity | 0.743 |
EI | 0.004 |
Respiratory | 0.969 |
NR-Aromatase | 0.254 |
Antiviral | Yes |
Prediction | 0.595551 |