Chemoinformaics analysis of CALABARINE
Molecular Weight | 275.352 | nRot | 1 |
Heavy Atom Molecular Weight | 254.184 | nRig | 15 |
Exact Molecular Weight | 275.163 | nRing | 3 |
Solubility: LogS | -3.207 | nHRing | 2 |
Solubility: LogP | 1.616 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 41 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 20 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 21 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 15 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 3 | No. of Arom Atom | 6 |
No. of Oxygen atom | 2 | No. of Arom Bond | 6 |
nHA | 4 | APOL | 43.9567 |
nHD | 1 | BPOL | 27.6613 |
QED | 0.848 |
Synth | 3.442 |
Natural Product Likeliness | 1.146 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.013 |
Pgp-sub | 0.688 |
HIA | 0.918 |
CACO-2 | -4.831 |
MDCK | 0.0000196 |
BBB | 0.996 |
PPB | 0.376749 |
VDSS | 1.835 |
FU | 0.782528 |
CYP1A2-inh | 0.141 |
CYP1A2-sub | 0.239 |
CYP2c19-inh | 0.07 |
CYP2c19-sub | 0.941 |
CYP2c9-inh | 0.014 |
CYP2c9-sub | 0.2 |
CYP2d6-inh | 0.715 |
CYP2d6-sub | 0.883 |
CYP3a4-inh | 0.014 |
CYP3a4-sub | 0.241 |
CL | 6.621 |
T12 | 0.643 |
hERG | 0.114 |
Ames | 0.294 |
ROA | 0.992 |
SkinSen | 0.445 |
Carcinogencity | 0.3 |
EI | 0.013 |
Respiratory | 0.868 |
NR-Aromatase | 0.005 |
Antiviral | Yes |
Prediction | 0.723108 |