Chemoinformaics analysis of Rescinnamidine
Molecular Weight | 636.742 | nRot | 10 |
Heavy Atom Molecular Weight | 592.39 | nRig | 33 |
Exact Molecular Weight | 636.305 | nRing | 6 |
Solubility: LogS | -4.444 | nHRing | 3 |
Solubility: LogP | 4.232 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 90 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 46 | No. of Aromatic Carbocycles | 2 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 44 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 35 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 15 |
No. of Oxygen atom | 9 | No. of Arom Bond | 16 |
nHA | 10 | APOL | 97.2069 |
nHD | 1 | BPOL | 60.3091 |
QED | 0.319 |
Synth | 4.413 |
Natural Product Likeliness | 0.949 |
NR-PPAR-gamma | 0.015 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 1 |
Pgp-sub | 0.954 |
HIA | 0.004 |
CACO-2 | -5.273 |
MDCK | 0.0000417 |
BBB | 0.945 |
PPB | 0.752471 |
VDSS | 1.116 |
FU | 0.139452 |
CYP1A2-inh | 0.043 |
CYP1A2-sub | 0.946 |
CYP2c19-inh | 0.169 |
CYP2c19-sub | 0.922 |
CYP2c9-inh | 0.155 |
CYP2c9-sub | 0.609 |
CYP2d6-inh | 0.46 |
CYP2d6-sub | 0.91 |
CYP3a4-inh | 0.938 |
CYP3a4-sub | 0.925 |
CL | 6.885 |
T12 | 0.612 |
hERG | 0.924 |
Ames | 0.054 |
ROA | 0.421 |
SkinSen | 0.384 |
Carcinogencity | 0.027 |
EI | 0.01 |
Respiratory | 0.966 |
NR-Aromatase | 0.582 |
Antiviral | Yes |
Prediction | 0.943162 |