Chemoinformaics analysis of SPIRALINE
Molecular Weight | 455.504 | nRot | 2 |
Heavy Atom Molecular Weight | 422.24 | nRig | 24 |
Exact Molecular Weight | 455.216 | nRing | 3 |
Solubility: LogS | -2.539 | nHRing | 3 |
Solubility: LogP | 1.788 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 65 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 32 | No. of Aromatic Carbocycles | 0 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 33 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 22 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 9 | No. of Arom Bond | 0 |
nHA | 10 | APOL | 67.0622 |
nHD | 3 | BPOL | 42.6278 |
QED | 0.284 |
Synth | 5.613 |
Natural Product Likeliness | 1.811 |
NR-PPAR-gamma | 0.033 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0.248 |
HIA | 0.488 |
CACO-2 | -5.46 |
MDCK | 0.000124065 |
BBB | 0.219 |
PPB | 0.533116 |
VDSS | 2.54 |
FU | 0.48192 |
CYP1A2-inh | 0.005 |
CYP1A2-sub | 0.07 |
CYP2c19-inh | 0.016 |
CYP2c19-sub | 0.745 |
CYP2c9-inh | 0.005 |
CYP2c9-sub | 0.04 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.142 |
CYP3a4-inh | 0.042 |
CYP3a4-sub | 0.631 |
CL | 2.261 |
T12 | 0.542 |
hERG | 0.01 |
Ames | 0.033 |
ROA | 0.969 |
SkinSen | 0.038 |
Carcinogencity | 0.94 |
EI | 0.009 |
Respiratory | 0.918 |
NR-Aromatase | 0.316 |
Antiviral | Yes |
Prediction | 0.629062 |