Chemoinformaics analysis of Spiramine A
Molecular Weight | 399.531 | nRot | 1 |
Heavy Atom Molecular Weight | 366.267 | nRig | 31 |
Exact Molecular Weight | 399.241 | nRing | 9 |
Solubility: LogS | -4.827 | nHRing | 4 |
Solubility: LogP | 2.56 | No. of Aliphatic Rings | 9 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 62 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 29 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 7 | No. Saturated Carbocycles | 5 |
No. of Hydrogen atom | 33 | No. of Saturated Hetero Cycles | 4 |
No. of Carbon atom | 24 | No. of Saturated Rings | 9 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 5 | APOL | 66.3922 |
nHD | 0 | BPOL | 40.8918 |
QED | 0.499 |
Synth | 7.454 |
Natural Product Likeliness | 3.104 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 0.071 |
HIA | 0.003 |
CACO-2 | -5.154 |
MDCK | 0.0000329 |
BBB | 0.845 |
PPB | 0.428875 |
VDSS | 1.4 |
FU | 0.626355 |
CYP1A2-inh | 0.042 |
CYP1A2-sub | 0.682 |
CYP2c19-inh | 0.044 |
CYP2c19-sub | 0.614 |
CYP2c9-inh | 0.028 |
CYP2c9-sub | 0.016 |
CYP2d6-inh | 0.011 |
CYP2d6-sub | 0.296 |
CYP3a4-inh | 0.635 |
CYP3a4-sub | 0.442 |
CL | 4.177 |
T12 | 0.376 |
hERG | 0.434 |
Ames | 0.017 |
ROA | 0.756 |
SkinSen | 0.478 |
Carcinogencity | 0.034 |
EI | 0.055 |
Respiratory | 0.965 |
NR-Aromatase | 0.005 |
Antiviral | Yes |
Prediction | 0.67474 |