Chemoinformaics analysis of CRISPATINE
Molecular Weight | 309.362 | nRot | 0 |
Heavy Atom Molecular Weight | 286.178 | nRig | 20 |
Exact Molecular Weight | 309.158 | nRing | 3 |
Solubility: LogS | -1.846 | nHRing | 3 |
Solubility: LogP | 1.226 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 45 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 0 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 23 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 16 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 5 | No. of Arom Bond | 0 |
nHA | 6 | APOL | 47.1662 |
nHD | 1 | BPOL | 29.9918 |
QED | 0.518 |
Synth | 5.109 |
Natural Product Likeliness | 2.422 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.084 |
Pgp-sub | 0.009 |
HIA | 0.014 |
CACO-2 | -4.746 |
MDCK | 0.000137979 |
BBB | 0.459 |
PPB | 0.213812 |
VDSS | 0.916 |
FU | 0.81103 |
CYP1A2-inh | 0.033 |
CYP1A2-sub | 0.096 |
CYP2c19-inh | 0.021 |
CYP2c19-sub | 0.407 |
CYP2c9-inh | 0.008 |
CYP2c9-sub | 0.092 |
CYP2d6-inh | 0.009 |
CYP2d6-sub | 0.302 |
CYP3a4-inh | 0.046 |
CYP3a4-sub | 0.297 |
CL | 9.717 |
T12 | 0.234 |
hERG | 0.02 |
Ames | 0.012 |
ROA | 0.5 |
SkinSen | 0.08 |
Carcinogencity | 0.843 |
EI | 0.012 |
Respiratory | 0.9 |
NR-Aromatase | 0.005 |
Antiviral | Yes |
Prediction | 0.831903 |