Chemoinformaics analysis of 2,3-DIHYDROXY-6,10A-DIMETHYL-5-(3-METHYLBUT-2-ENYL)-9,10-DIOXO-4-PROPAN-2-YL-8,8A-DIHYDRO-5H-ANTHRACENE-1-CARBALDEHYDE
Molecular Weight | 410.51 | nRot | 4 |
Heavy Atom Molecular Weight | 380.27 | nRig | 20 |
Exact Molecular Weight | 410.209 | nRing | 3 |
Solubility: LogS | -4.132 | nHRing | 0 |
Solubility: LogP | 5.316 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 60 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 30 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 25 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 5 | No. of Arom Bond | 6 |
nHA | 5 | APOL | 65.7638 |
nHD | 2 | BPOL | 32.7002 |
QED | 0.396 |
Synth | 4.655 |
Natural Product Likeliness | 2.157 |
NR-PPAR-gamma | 0.861 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.811 |
Pgp-sub | 0.012 |
HIA | 0.059 |
CACO-2 | -4.694 |
MDCK | 0.0000136 |
BBB | 0.044 |
PPB | 0.959997 |
VDSS | 2.147 |
FU | 0.0328914 |
CYP1A2-inh | 0.402 |
CYP1A2-sub | 0.428 |
CYP2c19-inh | 0.342 |
CYP2c19-sub | 0.386 |
CYP2c9-inh | 0.626 |
CYP2c9-sub | 0.77 |
CYP2d6-inh | 0.47 |
CYP2d6-sub | 0.206 |
CYP3a4-inh | 0.297 |
CYP3a4-sub | 0.191 |
CL | 2.299 |
T12 | 0.018 |
hERG | 0.003 |
Ames | 0.098 |
ROA | 0.152 |
SkinSen | 0.401 |
Carcinogencity | 0.384 |
EI | 0.565 |
Respiratory | 0.847 |
NR-Aromatase | 0.807 |
Antiviral | Yes |
Prediction | 0.699288 |