Chemoinformaics analysis of RETROCALAMIN
Molecular Weight | 462.495 | nRot | 4 |
Heavy Atom Molecular Weight | 432.255 | nRig | 26 |
Exact Molecular Weight | 462.189 | nRing | 5 |
Solubility: LogS | -3.949 | nHRing | 3 |
Solubility: LogP | 1.767 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 63 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 33 | No. of Aromatic Carbocycles | 0 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 24 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 5 |
No. of Oxygen atom | 9 | No. of Arom Bond | 5 |
nHA | 9 | APOL | 67.3018 |
nHD | 2 | BPOL | 39.6442 |
QED | 0.506 |
Synth | 5.692 |
Natural Product Likeliness | 2.568 |
NR-PPAR-gamma | 0.841 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.436 |
Pgp-sub | 0.923 |
HIA | 0.302 |
CACO-2 | -5.285 |
MDCK | 0.0000514 |
BBB | 0.745 |
PPB | 0.619515 |
VDSS | 0.506 |
FU | 0.408966 |
CYP1A2-inh | 0.005 |
CYP1A2-sub | 0.143 |
CYP2c19-inh | 0.015 |
CYP2c19-sub | 0.552 |
CYP2c9-inh | 0.032 |
CYP2c9-sub | 0.037 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.161 |
CYP3a4-inh | 0.119 |
CYP3a4-sub | 0.284 |
CL | 7.939 |
T12 | 0.266 |
hERG | 0.006 |
Ames | 0.056 |
ROA | 0.991 |
SkinSen | 0.046 |
Carcinogencity | 0.283 |
EI | 0.019 |
Respiratory | 0.959 |
NR-Aromatase | 0.544 |
Antiviral | Yes |
Prediction | 0.870419 |