Chemoinformaics analysis of Acetylcaranine
Molecular Weight | 313.353 | nRot | 1 |
Heavy Atom Molecular Weight | 294.201 | nRig | 24 |
Exact Molecular Weight | 313.131 | nRing | 5 |
Solubility: LogS | -2.994 | nHRing | 3 |
Solubility: LogP | 2.589 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 42 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 19 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 18 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 4 | No. of Arom Bond | 6 |
nHA | 5 | APOL | 47.0371 |
nHD | 0 | BPOL | 26.8469 |
QED | 0.588 |
Synth | 3.956 |
Natural Product Likeliness | 2.25 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.007 |
Pgp-sub | 0.029 |
HIA | 0.002 |
CACO-2 | -4.681 |
MDCK | 0.0000503 |
BBB | 0.993 |
PPB | 0.791619 |
VDSS | 2.076 |
FU | 0.163112 |
CYP1A2-inh | 0.651 |
CYP1A2-sub | 0.118 |
CYP2c19-inh | 0.38 |
CYP2c19-sub | 0.7 |
CYP2c9-inh | 0.068 |
CYP2c9-sub | 0.372 |
CYP2d6-inh | 0.975 |
CYP2d6-sub | 0.621 |
CYP3a4-inh | 0.856 |
CYP3a4-sub | 0.466 |
CL | 14.351 |
T12 | 0.448 |
hERG | 0.009 |
Ames | 0.266 |
ROA | 0.263 |
SkinSen | 0.042 |
Carcinogencity | 0.94 |
EI | 0.026 |
Respiratory | 0.944 |
NR-Aromatase | 0.007 |
Antiviral | Yes |
Prediction | 0.642878 |