Chemoinformaics analysis of RESCINNAMINE
Molecular Weight | 634.726 | nRot | 9 |
Heavy Atom Molecular Weight | 592.39 | nRig | 34 |
Exact Molecular Weight | 634.289 | nRing | 6 |
Solubility: LogS | -4.556 | nHRing | 3 |
Solubility: LogP | 3.948 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 88 | 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 | 42 | 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 | 95.8733 |
nHD | 1 | BPOL | 58.3027 |
QED | 0.265 |
Synth | 4.458 |
Natural Product Likeliness | 1.045 |
NR-PPAR-gamma | 0.012 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 1 |
Pgp-sub | 0.032 |
HIA | 0.015 |
CACO-2 | -5.131 |
MDCK | 0.0000389 |
BBB | 0.826 |
PPB | 0.921461 |
VDSS | 0.801 |
FU | 0.0639446 |
CYP1A2-inh | 0.027 |
CYP1A2-sub | 0.969 |
CYP2c19-inh | 0.129 |
CYP2c19-sub | 0.944 |
CYP2c9-inh | 0.108 |
CYP2c9-sub | 0.623 |
CYP2d6-inh | 0.13 |
CYP2d6-sub | 0.916 |
CYP3a4-inh | 0.73 |
CYP3a4-sub | 0.932 |
CL | 7.655 |
T12 | 0.267 |
hERG | 0.942 |
Ames | 0.061 |
ROA | 0.659 |
SkinSen | 0.175 |
Carcinogencity | 0.025 |
EI | 0.007 |
Respiratory | 0.973 |
NR-Aromatase | 0.691 |
Antiviral | Yes |
Prediction | 0.960224 |