Chemoinformaics analysis of 3",4"- (O-diacetylafzelin
Molecular Weight | 516.455 | nRot | 5 |
Heavy Atom Molecular Weight | 492.263 | nRig | 26 |
Exact Molecular Weight | 516.127 | nRing | 4 |
Solubility: LogS | -4.362 | nHRing | 2 |
Solubility: LogP | 2.436 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 61 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 37 | No. of Aromatic Carbocycles | 2 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 25 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 12 | No. of Arom Bond | 17 |
nHA | 12 | APOL | 67.377 |
nHD | 4 | BPOL | 35.361 |
QED | 0.362 |
Synth | 4.068 |
Natural Product Likeliness | 1.962 |
NR-PPAR-gamma | 0.944 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.518 |
Pgp-sub | 0.036 |
HIA | 0.277 |
CACO-2 | -5.688 |
MDCK | 0.0000384 |
BBB | 0.016 |
PPB | 0.863038 |
VDSS | 0.79 |
FU | 0.219582 |
CYP1A2-inh | 0.145 |
CYP1A2-sub | 0.059 |
CYP2c19-inh | 0.057 |
CYP2c19-sub | 0.054 |
CYP2c9-inh | 0.152 |
CYP2c9-sub | 0.688 |
CYP2d6-inh | 0.922 |
CYP2d6-sub | 0.149 |
CYP3a4-inh | 0.646 |
CYP3a4-sub | 0.081 |
CL | 1.505 |
T12 | 0.867 |
hERG | 0.015 |
Ames | 0.572 |
ROA | 0.098 |
SkinSen | 0.05 |
Carcinogencity | 0.14 |
EI | 0.051 |
Respiratory | 0.028 |
NR-Aromatase | 0.921 |
Antiviral | Yes |
Prediction | 0.929852 |