Chemoinformaics analysis of Sanguiin H-4
Molecular Weight | 634.455 | nRot | 3 |
Heavy Atom Molecular Weight | 612.279 | nRig | 34 |
Exact Molecular Weight | 634.081 | nRing | 5 |
Solubility: LogS | -1.873 | nHRing | 2 |
Solubility: LogP | 0.738 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 67 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 45 | No. of Aromatic Carbocycles | 3 |
nHetero | 18 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 27 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 18 |
No. of Oxygen atom | 18 | No. of Arom Bond | 18 |
nHA | 18 | APOL | 74.1954 |
nHD | 11 | BPOL | 31.6186 |
QED | 0.1 |
Synth | 5.115 |
Natural Product Likeliness | 1.487 |
NR-PPAR-gamma | 0.105 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.076 |
Pgp-sub | 0.007 |
HIA | 0.995 |
CACO-2 | -6.938 |
MDCK | 0.00000703 |
BBB | 0.008 |
PPB | 0.896246 |
VDSS | 0.58 |
FU | 0.23069 |
CYP1A2-inh | 0.186 |
CYP1A2-sub | 0.006 |
CYP2c19-inh | 0.009 |
CYP2c19-sub | 0.027 |
CYP2c9-inh | 0.271 |
CYP2c9-sub | 0.029 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.083 |
CYP3a4-inh | 0.02 |
CYP3a4-sub | 0.003 |
CL | 9.084 |
T12 | 0.954 |
hERG | 0.073 |
Ames | 0.162 |
ROA | 0 |
SkinSen | 0.926 |
Carcinogencity | 0.013 |
EI | 0.895 |
Respiratory | 0.006 |
NR-Aromatase | 0.245 |
Antiviral | Yes |
Prediction | 0.760989 |