Chemoinformaics analysis of Siamine
Molecular Weight | 191.186 | nRot | 0 |
Heavy Atom Molecular Weight | 182.114 | nRig | 12 |
Exact Molecular Weight | 191.058 | nRing | 2 |
Solubility: LogS | -2.876 | nHRing | 1 |
Solubility: LogP | 0.853 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 23 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 14 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 9 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 10 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 10 |
No. of Oxygen atom | 3 | No. of Arom Bond | 11 |
nHA | 3 | APOL | 26.2071 |
nHD | 3 | BPOL | 10.4669 |
QED | 0.586 |
Synth | 2.498 |
Natural Product Likeliness | 0.6 |
NR-PPAR-gamma | 0.043 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.13 |
HIA | 0.011 |
CACO-2 | -4.962 |
MDCK | 0.00000554 |
BBB | 0.057 |
PPB | 0.855461 |
VDSS | 0.534 |
FU | 0.0856499 |
CYP1A2-inh | 0.955 |
CYP1A2-sub | 0.782 |
CYP2c19-inh | 0.121 |
CYP2c19-sub | 0.056 |
CYP2c9-inh | 0.132 |
CYP2c9-sub | 0.758 |
CYP2d6-inh | 0.268 |
CYP2d6-sub | 0.286 |
CYP3a4-inh | 0.117 |
CYP3a4-sub | 0.092 |
CL | 11.929 |
T12 | 0.886 |
hERG | 0.023 |
Ames | 0.598 |
ROA | 0.133 |
SkinSen | 0.904 |
Carcinogencity | 0.06 |
EI | 0.973 |
Respiratory | 0.903 |
NR-Aromatase | 0.007 |
Antiviral | No |
Prediction | 0.779435 |