Chemoinformaics analysis of Dentatin
Molecular Weight | 326.392 | nRot | 3 |
Heavy Atom Molecular Weight | 304.216 | nRig | 18 |
Exact Molecular Weight | 326.152 | nRing | 3 |
Solubility: LogS | -4.557 | nHRing | 2 |
Solubility: LogP | 4.95 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 46 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 10 |
No. of Oxygen atom | 4 | No. of Arom Bond | 11 |
nHA | 4 | APOL | 51.2774 |
nHD | 0 | BPOL | 28.1466 |
QED | 0.617 |
Synth | 3.299 |
Natural Product Likeliness | 2.635 |
NR-PPAR-gamma | 0.833 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.995 |
Pgp-sub | 0 |
HIA | 0.08 |
CACO-2 | -4.693 |
MDCK | 0.0000206 |
BBB | 0.022 |
PPB | 0.899254 |
VDSS | 1.34 |
FU | 0.0845708 |
CYP1A2-inh | 0.927 |
CYP1A2-sub | 0.844 |
CYP2c19-inh | 0.829 |
CYP2c19-sub | 0.689 |
CYP2c9-inh | 0.795 |
CYP2c9-sub | 0.772 |
CYP2d6-inh | 0.891 |
CYP2d6-sub | 0.629 |
CYP3a4-inh | 0.876 |
CYP3a4-sub | 0.641 |
CL | 2.343 |
T12 | 0.164 |
hERG | 0.036 |
Ames | 0.018 |
ROA | 0.979 |
SkinSen | 0.284 |
Carcinogencity | 0.922 |
EI | 0.093 |
Respiratory | 0.931 |
NR-Aromatase | 0.934 |
Antiviral | Yes |
Prediction | 0.713999 |