Chemoinformaics analysis of (3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-ETHYL-6-METHYLHEPTAN-2-YL]-10,13-DIMETHYL-2,3,4,5,6,7,8,9,11,12,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-3-OL
Molecular Weight | 416.734 | nRot | 6 |
Heavy Atom Molecular Weight | 364.318 | nRig | 0 |
Exact Molecular Weight | 416.402 | nRing | 4 |
Solubility: LogS | -7.015 | nHRing | 0 |
Solubility: LogP | 8.127 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 82 | 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 | 4 |
No. of Hydrogen atom | 52 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 29 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 83.9052 |
nHD | 1 | BPOL | 52.1668 |
QED | 0.34 |
Synth | 2.225 |
Natural Product Likeliness | 0.696 |
NR-PPAR-gamma | 0.025 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.003 |
Pgp-sub | 0 |
HIA | 0.002 |
CACO-2 | -4.66 |
MDCK | 0.00000769 |
BBB | 0.189 |
PPB | 0.982179 |
VDSS | 3.499 |
FU | 0.0162036 |
CYP1A2-inh | 0.46 |
CYP1A2-sub | 0.201 |
CYP2c19-inh | 0.419 |
CYP2c19-sub | 0.14 |
CYP2c9-inh | 0.165 |
CYP2c9-sub | 0.918 |
CYP2d6-inh | 0.235 |
CYP2d6-sub | 0.043 |
CYP3a4-inh | 0.215 |
CYP3a4-sub | 0.071 |
CL | 5.147 |
T12 | 0.064 |
hERG | 0.153 |
Ames | 0.007 |
ROA | 0.031 |
SkinSen | 0.945 |
Carcinogencity | 0.036 |
EI | 0.945 |
Respiratory | 0.42 |
NR-Aromatase | 0.014 |
Antiviral | No |
Prediction | 0.700518 |