Chemoinformaics analysis of Sporonin
Molecular Weight | 440.378 | nRot | 7 |
Heavy Atom Molecular Weight | 410.138 | nRig | 18 |
Exact Molecular Weight | 439.136 | nRing | 4 |
Solubility: LogS | -0.095 | nHRing | 3 |
Solubility: LogP | 1.207 | No. of Aliphatic Rings | 3 |
Acid Count | 1 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 57 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 27 | No. of Aromatic Carbocycles | 1 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 21 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 4 | No. of Arom Bond | 6 |
nHA | 4 | APOL | 62.4318 |
nHD | 1 | BPOL | 36.7162 |
QED | 0.46 |
Synth | 4.896 |
Natural Product Likeliness | 0.996 |
NR-PPAR-gamma | 0.007 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.988 |
HIA | 0.998 |
CACO-2 | -5.431 |
MDCK | 0.000372805 |
BBB | 0.199 |
PPB | 0.119001 |
VDSS | 1.463 |
FU | 0.818912 |
CYP1A2-inh | 0.027 |
CYP1A2-sub | 0.097 |
CYP2c19-inh | 0.024 |
CYP2c19-sub | 0.209 |
CYP2c9-inh | 0.01 |
CYP2c9-sub | 0.092 |
CYP2d6-inh | 0.012 |
CYP2d6-sub | 0.385 |
CYP3a4-inh | 0.188 |
CYP3a4-sub | 0.448 |
CL | 3.367 |
T12 | 0.829 |
hERG | 0.077 |
Ames | 0.006 |
ROA | 0.924 |
SkinSen | 0.038 |
Carcinogencity | 0.114 |
EI | 0.007 |
Respiratory | 0.347 |
NR-Aromatase | 0.002 |
Antiviral | Yes |
Prediction | 0.626417 |