Chemoinformaics analysis of Croalbinecine
Molecular Weight | 173.212 | nRot | 1 |
Heavy Atom Molecular Weight | 158.092 | nRig | 4 |
Exact Molecular Weight | 173.105 | nRing | 2 |
Solubility: LogS | -1.133 | nHRing | 2 |
Solubility: LogP | 0.565 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 27 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 12 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 15 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 8 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 26.8679 |
nHD | 3 | BPOL | 16.7581 |
QED | 0.499 |
Synth | 3.141 |
Natural Product Likeliness | 1.082 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.006 |
CACO-2 | -4.782 |
MDCK | 0.0000224 |
BBB | 0.248 |
PPB | 0.717383 |
VDSS | 0.302 |
FU | 0.182324 |
CYP1A2-inh | 0.084 |
CYP1A2-sub | 0.491 |
CYP2c19-inh | 0.08 |
CYP2c19-sub | 0.059 |
CYP2c9-inh | 0.303 |
CYP2c9-sub | 0.216 |
CYP2d6-inh | 0.149 |
CYP2d6-sub | 0.14 |
CYP3a4-inh | 0.012 |
CYP3a4-sub | 0.112 |
CL | 3.572 |
T12 | 0.835 |
hERG | 0.006 |
Ames | 0.77 |
ROA | 0.961 |
SkinSen | 0.95 |
Carcinogencity | 0.316 |
EI | 0.99 |
Respiratory | 0.516 |
NR-Aromatase | 0.167 |
Antiviral | No |
Prediction | 0.926326 |