Chemoinformaics analysis of (3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5-ETHYL-6-METHYLHEPTAN-2-YL]-10,13-DIMETHYL-2,3,4,7,8,9,11,12,14,15,16,17-DODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-3-OL
Molecular Weight | 414.718 | nRot | 6 |
Heavy Atom Molecular Weight | 364.318 | nRig | 0 |
Exact Molecular Weight | 414.386 | nRing | 4 |
Solubility: LogS | -6.98 | nHRing | 0 |
Solubility: LogP | 7.771 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 80 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 30 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 50 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 29 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 82.5716 |
nHD | 1 | BPOL | 50.1604 |
QED | 0.371 |
Synth | 1.644 |
Natural Product Likeliness | 0.444 |
NR-PPAR-gamma | 0.019 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 0.001 |
HIA | 0.002 |
CACO-2 | -4.591 |
MDCK | 0.00000862 |
BBB | 0.22 |
PPB | 0.980885 |
VDSS | 3.446 |
FU | 0.020239 |
CYP1A2-inh | 0.324 |
CYP1A2-sub | 0.2 |
CYP2c19-inh | 0.453 |
CYP2c19-sub | 0.223 |
CYP2c9-inh | 0.189 |
CYP2c9-sub | 0.96 |
CYP2d6-inh | 0.069 |
CYP2d6-sub | 0.033 |
CYP3a4-inh | 0.181 |
CYP3a4-sub | 0.076 |
CL | 5.11 |
T12 | 0.076 |
hERG | 0.125 |
Ames | 0.007 |
ROA | 0.035 |
SkinSen | 0.934 |
Carcinogencity | 0.04 |
EI | 0.958 |
Respiratory | 0.402 |
NR-Aromatase | 0.014 |
Antiviral | No |
Prediction | 0.6863 |