Chemoinformaics analysis of Delajacirine
Molecular Weight | 656.817 | nRot | 10 |
Heavy Atom Molecular Weight | 604.401 | nRig | 32 |
Exact Molecular Weight | 656.367 | nRing | 7 |
Solubility: LogS | -4.577 | nHRing | 1 |
Solubility: LogP | 3.328 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 99 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 47 | No. of Aromatic Carbocycles | 1 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 7 | No. Saturated Carbocycles | 5 |
No. of Hydrogen atom | 52 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 36 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 6 |
No. of Oxygen atom | 9 | No. of Arom Bond | 6 |
nHA | 10 | APOL | 104.211 |
nHD | 3 | BPOL | 64.8628 |
QED | 0.323 |
Synth | 7.039 |
Natural Product Likeliness | 2.333 |
NR-PPAR-gamma | 0.005 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.987 |
Pgp-sub | 0.999 |
HIA | 0.094 |
CACO-2 | -5.421 |
MDCK | 0.0000618 |
BBB | 0.1 |
PPB | 0.562256 |
VDSS | 1.376 |
FU | 0.138373 |
CYP1A2-inh | 0.006 |
CYP1A2-sub | 0.974 |
CYP2c19-inh | 0.005 |
CYP2c19-sub | 0.696 |
CYP2c9-inh | 0.012 |
CYP2c9-sub | 0.005 |
CYP2d6-inh | 0.017 |
CYP2d6-sub | 0.233 |
CYP3a4-inh | 0.429 |
CYP3a4-sub | 0.791 |
CL | 7.807 |
T12 | 0.225 |
hERG | 0.529 |
Ames | 0.068 |
ROA | 0.217 |
SkinSen | 0.286 |
Carcinogencity | 0.037 |
EI | 0.008 |
Respiratory | 0.983 |
NR-Aromatase | 0.835 |
Antiviral | Yes |
Prediction | 0.849304 |