Chemoinformaics analysis of Sphingomyelin
Molecular Weight | 787.205 | nRot | 42 |
Heavy Atom Molecular Weight | 695.477 | nRig | 3 |
Exact Molecular Weight | 786.661 | nRing | 0 |
Solubility: LogS | -2.457 | nHRing | 0 |
Solubility: LogP | 10.589 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 145 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 54 | No. of Aromatic Carbocycles | 0 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 91 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 45 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 0 |
No. of Oxygen atom | 6 | No. of Arom Bond | 0 |
nHA | 6 | APOL | 146.47 |
nHD | 2 | BPOL | 108.058 |
QED | 0.028 |
Synth | 4.358 |
Natural Product Likeliness | 0.59 |
NR-PPAR-gamma | 0.266 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.998 |
HIA | 0.966 |
CACO-2 | -5.501 |
MDCK | 0.0000143 |
BBB | 0 |
PPB | 1.03223 |
VDSS | 0.091 |
FU | 0.0163011 |
CYP1A2-inh | 0.016 |
CYP1A2-sub | 0.367 |
CYP2c19-inh | 0.152 |
CYP2c19-sub | 0.091 |
CYP2c9-inh | 0.098 |
CYP2c9-sub | 0.994 |
CYP2d6-inh | 0.075 |
CYP2d6-sub | 0.303 |
CYP3a4-inh | 0.301 |
CYP3a4-sub | 0.004 |
CL | 3.092 |
T12 | 0.309 |
hERG | 0.813 |
Ames | 0.022 |
ROA | 0.105 |
SkinSen | 0.954 |
Carcinogencity | 0.018 |
EI | 0.011 |
Respiratory | 0.82 |
NR-Aromatase | 0.956 |
Antiviral | Yes |
Prediction | 0.77915 |