Chemoinformaics analysis of Diclazepam
Molecular Weight | 319.191 | nRot | 1 |
Heavy Atom Molecular Weight | 307.095 | nRig | 19 |
Exact Molecular Weight | 318.033 | nRing | 3 |
Solubility: LogS | -4.592 | nHRing | 1 |
Solubility: LogP | 3.11 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 33 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 16 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 12 |
No. of Oxygen atom | 1 | No. of Arom Bond | 12 |
nHA | 2 | APOL | 42.0835 |
nHD | 0 | BPOL | 16.7765 |
QED | 0.787 |
Synth | 2.224 |
Natural Product Likeliness | -0.606 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.144 |
Pgp-sub | 0.994 |
HIA | 0.003 |
CACO-2 | -4.659 |
MDCK | 0.0000214 |
BBB | 0.998 |
PPB | 0.955277 |
VDSS | 1.313 |
FU | 0.0368943 |
CYP1A2-inh | 0.812 |
CYP1A2-sub | 0.968 |
CYP2c19-inh | 0.88 |
CYP2c19-sub | 0.874 |
CYP2c9-inh | 0.653 |
CYP2c9-sub | 0.692 |
CYP2d6-inh | 0.121 |
CYP2d6-sub | 0.051 |
CYP3a4-inh | 0.453 |
CYP3a4-sub | 0.943 |
CL | 0.687 |
T12 | 0.028 |
hERG | 0.323 |
Ames | 0.006 |
ROA | 0.256 |
SkinSen | 0.103 |
Carcinogencity | 0.046 |
EI | 0.015 |
Respiratory | 0.015 |
NR-Aromatase | 0.025 |
Antiviral | Yes |
Prediction | 0.847701 |