Chemoinformaics analysis of 3alpha-17alpha-Cinchophylline
Molecular Weight | 466.629 | nRot | 4 |
Heavy Atom Molecular Weight | 432.357 | nRig | 36 |
Exact Molecular Weight | 466.273 | nRing | 7 |
Solubility: LogS | -3.93 | nHRing | 5 |
Solubility: LogP | 5.523 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 2 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 69 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 35 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 30 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 4 | No. of Arom Atom | 18 |
No. of Oxygen atom | 1 | No. of Arom Bond | 20 |
nHA | 3 | APOL | 77.973 |
nHD | 3 | BPOL | 39.265 |
QED | 0.34 |
Synth | 4.246 |
Natural Product Likeliness | 1.214 |
NR-PPAR-gamma | 0.068 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.997 |
Pgp-sub | 1 |
HIA | 0.006 |
CACO-2 | -5.637 |
MDCK | 0.0000096 |
BBB | 0.956 |
PPB | 0.928328 |
VDSS | 2.053 |
FU | 0.043022 |
CYP1A2-inh | 0.545 |
CYP1A2-sub | 0.957 |
CYP2c19-inh | 0.466 |
CYP2c19-sub | 0.683 |
CYP2c9-inh | 0.046 |
CYP2c9-sub | 0.183 |
CYP2d6-inh | 0.895 |
CYP2d6-sub | 0.946 |
CYP3a4-inh | 0.406 |
CYP3a4-sub | 0.921 |
CL | 3.418 |
T12 | 0.26 |
hERG | 0.972 |
Ames | 0.494 |
ROA | 0.971 |
SkinSen | 0.889 |
Carcinogencity | 0.129 |
EI | 0.011 |
Respiratory | 0.982 |
NR-Aromatase | 0.621 |
Antiviral | Yes |
Prediction | 0.652229 |