Chemoinformaics analysis of SOPHORADOCHROMENE
Molecular Weight | 458.598 | nRot | 7 |
Heavy Atom Molecular Weight | 424.326 | nRig | 21 |
Exact Molecular Weight | 458.246 | nRing | 3 |
Solubility: LogS | -3.483 | nHRing | 1 |
Solubility: LogP | 8.139 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 68 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 2 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 4 | No. of Arom Bond | 12 |
nHA | 4 | APOL | 75.979 |
nHD | 2 | BPOL | 36.713 |
QED | 0.262 |
Synth | 3.315 |
Natural Product Likeliness | 2.001 |
NR-PPAR-gamma | 0.978 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.998 |
Pgp-sub | 0.011 |
HIA | 0.023 |
CACO-2 | -5.007 |
MDCK | 0.0000229 |
BBB | 0.005 |
PPB | 1.00754 |
VDSS | 3.198 |
FU | 0.0416052 |
CYP1A2-inh | 0.673 |
CYP1A2-sub | 0.177 |
CYP2c19-inh | 0.94 |
CYP2c19-sub | 0.086 |
CYP2c9-inh | 0.91 |
CYP2c9-sub | 0.928 |
CYP2d6-inh | 0.894 |
CYP2d6-sub | 0.558 |
CYP3a4-inh | 0.551 |
CYP3a4-sub | 0.176 |
CL | 10.002 |
T12 | 0.082 |
hERG | 0.555 |
Ames | 0.029 |
ROA | 0.435 |
SkinSen | 0.929 |
Carcinogencity | 0.62 |
EI | 0.139 |
Respiratory | 0.885 |
NR-Aromatase | 0.819 |
Antiviral | Yes |
Prediction | 0.899306 |