Chemoinformaics analysis of ALPHA-ALLOCRYPTOPINE
Molecular Weight | 369.417 | nRot | 2 |
Heavy Atom Molecular Weight | 346.233 | nRig | 25 |
Exact Molecular Weight | 369.158 | nRing | 4 |
Solubility: LogS | -4.098 | nHRing | 2 |
Solubility: LogP | 2.911 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 50 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 27 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 23 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 21 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 12 |
No. of Oxygen atom | 5 | No. of Arom Bond | 12 |
nHA | 6 | APOL | 55.5162 |
nHD | 0 | BPOL | 32.5958 |
QED | 0.811 |
Synth | 3.017 |
Natural Product Likeliness | 0.763 |
NR-PPAR-gamma | 0.012 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.027 |
Pgp-sub | 0.169 |
HIA | 0.002 |
CACO-2 | -4.923 |
MDCK | 0.0000255 |
BBB | 0.994 |
PPB | 0.846673 |
VDSS | 1.977 |
FU | 0.0869783 |
CYP1A2-inh | 0.821 |
CYP1A2-sub | 0.939 |
CYP2c19-inh | 0.632 |
CYP2c19-sub | 0.934 |
CYP2c9-inh | 0.036 |
CYP2c9-sub | 0.816 |
CYP2d6-inh | 0.96 |
CYP2d6-sub | 0.919 |
CYP3a4-inh | 0.939 |
CYP3a4-sub | 0.913 |
CL | 14.498 |
T12 | 0.4 |
hERG | 0.648 |
Ames | 0.083 |
ROA | 0.542 |
SkinSen | 0.183 |
Carcinogencity | 0.669 |
EI | 0.008 |
Respiratory | 0.942 |
NR-Aromatase | 0.231 |
Antiviral | No |
Prediction | 0.663655 |