Chemoinformaics analysis of Subulin
Molecular Weight | 624.548 | nRot | 7 |
Heavy Atom Molecular Weight | 592.292 | nRig | 30 |
Exact Molecular Weight | 624.169 | nRing | 5 |
Solubility: LogS | -1.806 | nHRing | 3 |
Solubility: LogP | -0.907 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 76 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 44 | No. of Aromatic Carbocycles | 2 |
nHetero | 16 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 28 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 16 | No. of Arom Bond | 12 |
nHA | 16 | APOL | 80.9294 |
nHD | 9 | BPOL | 43.3866 |
QED | 0.125 |
Synth | 4.875 |
Natural Product Likeliness | 1.748 |
NR-PPAR-gamma | 0.945 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.004 |
Pgp-sub | 0.996 |
HIA | 0.986 |
CACO-2 | -6.311 |
MDCK | 0.0000758 |
BBB | 0.363 |
PPB | 0.859623 |
VDSS | 0.45 |
FU | 0.138986 |
CYP1A2-inh | 0.014 |
CYP1A2-sub | 0.027 |
CYP2c19-inh | 0.009 |
CYP2c19-sub | 0.06 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.069 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.149 |
CYP3a4-inh | 0.013 |
CYP3a4-sub | 0.016 |
CL | 1.97 |
T12 | 0.622 |
hERG | 0.015 |
Ames | 0.712 |
ROA | 0.245 |
SkinSen | 0.047 |
Carcinogencity | 0.691 |
EI | 0.005 |
Respiratory | 0.036 |
NR-Aromatase | 0.778 |
Antiviral | Yes |
Prediction | 0.831962 |