Chemoinformaics analysis of
delavirdine
Molecular Weight | 456.572 | nRot | 6 |
Heavy Atom Molecular Weight | 428.348 | nRig | 25 |
Exact Molecular Weight | 456.194 | nRing | 4 |
Solubility: LogS | -4.285 | nHRing | 3 |
Solubility: LogP | 2.562 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 60 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 32 | No. of Aromatic Carbocycles | 1 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 22 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 6 | No. of Arom Atom | 15 |
No. of Oxygen atom | 3 | No. of Arom Bond | 16 |
nHA | 6 | APOL | 67.3162 |
nHD | 3 | BPOL | 41.8838 |
QED | 0.526 |
Synth | 2.528 |
Natural Product Likeliness | -1.747 |
NR-PPAR-gamma | 0.009 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.999 |
Pgp-sub | 0.999 |
HIA | 0.008 |
CACO-2 | -5.859 |
MDCK | 0.00000488 |
BBB | 0.071 |
PPB | 0.938501 |
VDSS | 1.808 |
FU | 0.0616051 |
CYP1A2-inh | 0.392 |
CYP1A2-sub | 0.143 |
CYP2c19-inh | 0.233 |
CYP2c19-sub | 0.218 |
CYP2c9-inh | 0.665 |
CYP2c9-sub | 0.941 |
CYP2d6-inh | 0.025 |
CYP2d6-sub | 0.879 |
CYP3a4-inh | 0.67 |
CYP3a4-sub | 0.815 |
CL | 3.597 |
T12 | 0.218 |
hERG | 0.63 |
Ames | 0.02 |
ROA | 0.931 |
SkinSen | 0.07 |
Carcinogencity | 0.316 |
EI | 0.011 |
Respiratory | 0.93 |
NR-Aromatase | 0.002 |
Antiviral | Yes |
Prediction | 0.982495 |