Chemoinformaics analysis of Crimidine
Molecular Weight | 171.631 | nRot | 1 |
Heavy Atom Molecular Weight | 161.551 | nRig | 6 |
Exact Molecular Weight | 171.056 | nRing | 1 |
Solubility: LogS | -1.564 | nHRing | 1 |
Solubility: LogP | 1.613 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 21 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 11 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 10 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 7 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 3 | No. of Arom Atom | 6 |
No. of Oxygen atom | 0 | No. of Arom Bond | 6 |
nHA | 3 | APOL | 23.8379 |
nHD | 0 | BPOL | 14.5321 |
QED | 0.6 |
Synth | 2.392 |
Natural Product Likeliness | -1.604 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.002 |
HIA | 0.009 |
CACO-2 | -4.531 |
MDCK | 0.0000331 |
BBB | 0.983 |
PPB | 0.724863 |
VDSS | 0.974 |
FU | 0.250723 |
CYP1A2-inh | 0.973 |
CYP1A2-sub | 0.935 |
CYP2c19-inh | 0.501 |
CYP2c19-sub | 0.522 |
CYP2c9-inh | 0.186 |
CYP2c9-sub | 0.072 |
CYP2d6-inh | 0.021 |
CYP2d6-sub | 0.862 |
CYP3a4-inh | 0.042 |
CYP3a4-sub | 0.331 |
CL | 9.65 |
T12 | 0.375 |
hERG | 0.028 |
Ames | 0.764 |
ROA | 0.619 |
SkinSen | 0.324 |
Carcinogencity | 0.887 |
EI | 0.985 |
Respiratory | 0.956 |
NR-Aromatase | 0.005 |
Antiviral | No |
Prediction | 0.881625 |