Chemoinformaics analysis of ESCULENTIN STEROID
Molecular Weight | 844.989 | nRot | 10 |
Heavy Atom Molecular Weight | 776.445 | nRig | 39 |
Exact Molecular Weight | 844.446 | nRing | 7 |
Solubility: LogS | -2.497 | nHRing | 3 |
Solubility: LogP | 0.634 | No. of Aliphatic Rings | 7 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 127 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 59 | No. of Aromatic Carbocycles | 0 |
nHetero | 17 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 68 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 42 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 17 | No. of Arom Bond | 0 |
nHA | 17 | APOL | 129.116 |
nHD | 7 | BPOL | 84.7101 |
QED | 0.147 |
Synth | 6.458 |
Natural Product Likeliness | 2.088 |
NR-PPAR-gamma | 0.729 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.098 |
Pgp-sub | 0.854 |
HIA | 0.803 |
CACO-2 | -5.838 |
MDCK | 0.0000887 |
BBB | 0.106 |
PPB | 0.314694 |
VDSS | 0.186 |
FU | 0.343837 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.985 |
CYP2c19-inh | 0.001 |
CYP2c19-sub | 0.636 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.012 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.07 |
CYP3a4-inh | 0.073 |
CYP3a4-sub | 0.431 |
CL | 1.244 |
T12 | 0.009 |
hERG | 0.041 |
Ames | 0.265 |
ROA | 0.998 |
SkinSen | 0.004 |
Carcinogencity | 0.496 |
EI | 0.002 |
Respiratory | 0.117 |
NR-Aromatase | 0.955 |
Antiviral | Yes |
Prediction | 0.854443 |