Chemoinformaics analysis of 1-hydroxy-2-methyl-9,10-an-thraquinone
Molecular Weight | 238.242 | nRot | 0 |
Heavy Atom Molecular Weight | 228.162 | nRig | 18 |
Exact Molecular Weight | 238.063 | nRing | 3 |
Solubility: LogS | -4.581 | nHRing | 0 |
Solubility: LogP | 3.935 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 28 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 2 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 10 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 3 | No. of Arom Bond | 12 |
nHA | 3 | APOL | 34.1239 |
nHD | 1 | BPOL | 11.7681 |
QED | 0.654 |
Synth | 1.923 |
Natural Product Likeliness | 0.796 |
NR-PPAR-gamma | 0.946 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.146 |
Pgp-sub | 0.001 |
HIA | 0.005 |
CACO-2 | -4.787 |
MDCK | 0.0000165 |
BBB | 0.15 |
PPB | 0.99932 |
VDSS | 0.5 |
FU | 0.00796282 |
CYP1A2-inh | 0.945 |
CYP1A2-sub | 0.396 |
CYP2c19-inh | 0.499 |
CYP2c19-sub | 0.067 |
CYP2c9-inh | 0.582 |
CYP2c9-sub | 0.386 |
CYP2d6-inh | 0.229 |
CYP2d6-sub | 0.242 |
CYP3a4-inh | 0.432 |
CYP3a4-sub | 0.176 |
CL | 3.82 |
T12 | 0.068 |
hERG | 0.015 |
Ames | 0.875 |
ROA | 0.382 |
SkinSen | 0.152 |
Carcinogencity | 0.946 |
EI | 0.975 |
Respiratory | 0.065 |
NR-Aromatase | 0.642 |
Antiviral | Yes |
Prediction | 0.697075 |