Chemoinformaics analysis of DEIDACLIN
Molecular Weight | 271.269 | nRot | 3 |
Heavy Atom Molecular Weight | 254.133 | nRig | 12 |
Exact Molecular Weight | 271.106 | nRing | 2 |
Solubility: LogS | -0.709 | nHRing | 1 |
Solubility: LogP | -1.072 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 36 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 19 | No. of Aromatic Carbocycles | 0 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 17 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 12 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 6 | No. of Arom Bond | 0 |
nHA | 7 | APOL | 37.2875 |
nHD | 4 | BPOL | 21.0965 |
QED | 0.456 |
Synth | 4.52 |
Natural Product Likeliness | 2.151 |
NR-PPAR-gamma | 0.016 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.006 |
HIA | 0.871 |
CACO-2 | -5.362 |
MDCK | 0.000544307 |
BBB | 0.386 |
PPB | 0.111037 |
VDSS | 0.487 |
FU | 0.818741 |
CYP1A2-inh | 0.006 |
CYP1A2-sub | 0.84 |
CYP2c19-inh | 0.01 |
CYP2c19-sub | 0.224 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.309 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.097 |
CYP3a4-inh | 0.009 |
CYP3a4-sub | 0.035 |
CL | 1.595 |
T12 | 0.79 |
hERG | 0.003 |
Ames | 0.651 |
ROA | 0.761 |
SkinSen | 0.04 |
Carcinogencity | 0.718 |
EI | 0.012 |
Respiratory | 0.939 |
NR-Aromatase | 0.09 |
Antiviral | Yes |
Prediction | 0.795564 |