Chemoinformaics analysis of (3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-6,6-DIMETHYL-5-METHYLIDENEHEPTAN-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 | 414.718 | nRot | 4 |
Heavy Atom Molecular Weight | 364.318 | nRig | 7 |
Exact Molecular Weight | 414.386 | nRing | 4 |
Solubility: LogS | -3.116 | nHRing | 0 |
Solubility: LogP | 3.315 | 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 | 4 |
No. of Hydrogen atom | 50 | 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 | 82.5716 |
nHD | 1 | BPOL | 50.1604 |
QED | 0.627 |
Synth | 1.984 |
Natural Product Likeliness | 0.494 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.038 |
Pgp-sub | 0.001 |
HIA | 0.005 |
CACO-2 | -4.268 |
MDCK | 0.0000256 |
BBB | 0.974 |
PPB | 0.94409 |
VDSS | 1.993 |
FU | 0.0697005 |
CYP1A2-inh | 0.931 |
CYP1A2-sub | 0.803 |
CYP2c19-inh | 0.17 |
CYP2c19-sub | 0.825 |
CYP2c9-inh | 0.12 |
CYP2c9-sub | 0.777 |
CYP2d6-inh | 0.012 |
CYP2d6-sub | 0.829 |
CYP3a4-inh | 0.024 |
CYP3a4-sub | 0.271 |
CL | 5.568 |
T12 | 0.699 |
hERG | 0.185 |
Ames | 0.598 |
ROA | 0.463 |
SkinSen | 0.948 |
Carcinogencity | 0.411 |
EI | 0.994 |
Respiratory | 0.944 |
NR-Aromatase | 0.009 |
Antiviral | No |
Prediction | 0.729219 |