Chemoinformaics analysis of 4,5-Dihydroxy-2-hydroxymethyl-1,3,6,8-tetranitroanthraquinone
Molecular Weight | 450.228 | nRot | 5 |
Heavy Atom Molecular Weight | 444.18 | nRig | 1 |
Exact Molecular Weight | 449.993 | nRing | 3 |
Solubility: LogS | -5.22 | nHRing | 0 |
Solubility: LogP | 5.231 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 38 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 32 | No. of Aromatic Carbocycles | 2 |
nHetero | 17 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 6 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 4 | No. of Arom Atom | 12 |
No. of Oxygen atom | 13 | No. of Arom Bond | 12 |
nHA | 13 | APOL | 43.8768 |
nHD | 3 | BPOL | 12.4192 |
QED | 0.404 |
Synth | 1.639 |
Natural Product Likeliness | 0.321 |
NR-PPAR-gamma | 0.036 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.442 |
Pgp-sub | 0.003 |
HIA | 0.003 |
CACO-2 | -4.591 |
MDCK | 0.000021 |
BBB | 0.943 |
PPB | 0.95571 |
VDSS | 0.813 |
FU | 0.0343453 |
CYP1A2-inh | 0.95 |
CYP1A2-sub | 0.465 |
CYP2c19-inh | 0.668 |
CYP2c19-sub | 0.357 |
CYP2c9-inh | 0.45 |
CYP2c9-sub | 0.919 |
CYP2d6-inh | 0.047 |
CYP2d6-sub | 0.102 |
CYP3a4-inh | 0.344 |
CYP3a4-sub | 0.107 |
CL | 6.514 |
T12 | 0.562 |
hERG | 0.113 |
Ames | 0.006 |
ROA | 0.034 |
SkinSen | 0.941 |
Carcinogencity | 0.114 |
EI | 0.976 |
Respiratory | 0.84 |
NR-Aromatase | 0.022 |
Antiviral | No |
Prediction | 0.518901 |