Dictyoquinazol C
IUPAC name: 3-[2-(hydroxymethyl)-4-methoxyphenyl]-6-methoxy-4-oxo-2-quinazoline-1-carbaldehyde
CAS Number: CID_11099949
Class: Aldehyde
Mushrooms contain this compound
1 mushrooms
| MushID |
Thai name |
Common name |
Scientific name |
Family |
| 33 |
เห็ดร่างแหกระโปรงยาวสีขาว |
bamboo fungus |
Dictyophora indusiata (Vent.) Desv. |
Phallaceae |
2D Structure
Compound Properties
SMILES
COc1ccc(c(c1)CO)N1CN(C=O)c2c(C1=O)cc(cc2)OC
Physicochemical Properties
| Formula |
C18H18N2O5 |
| Molecular wieght(g/mol) |
342.35 |
| Num. of Heavy atoms |
25 |
| Num. of Aromatic Heavy atoms |
12 |
| Fraction Csp3 |
0.22 |
| Num. of Rotatable bonds |
5 |
| Num. of H-bond acceptors |
5 |
| Num. of H-bonds donors |
1 |
| Molar Refractivity |
98.41 |
| TPSA (square Angstrom) |
79.31 |
Lipophilicity
| iLOGP |
2.63 |
| XLOGP3 |
1.24 |
| WLOGP |
0.86 |
| MLOGP |
0.97 |
| Silicos-IT LOGP |
1.68 |
| Consensus LOGP |
1.48 |
Water Solubility
| ESOL |
|
| LogS |
-2.77 |
Solubility(mg/ml) |
5.83E-01 |
Solubility(mol/l) |
1.70E-03 |
Class |
Soluble |
| Ali |
|
| LogS |
-2.50 |
Solubility(mg/ml) |
1.07E+00 |
Solubility(mol/l) |
3.14E-03 |
Class |
Soluble |
| Silicos-IT |
|
| LogS |
-4.03 |
Solubility(mg/ml) |
3.22E-02 |
Solubility(mol/l) |
9.40E-05 |
Class |
Moderately soluble |
Pharmacokinetics
| GI absorbtion |
High |
| BBB permeant |
No |
| Pgp substrate |
Yes |
| CYP1A2 inhibitor |
No |
| CYP2C19 inhibitor |
No |
| CYP2C9 inhibitor |
No |
| CYP2D6 inhibitor |
No |
| CYP3A4 inhibitor |
No |
| Log Kp (skin permeation) (cm/s) |
-7.51 |
Druglikeness
| Lipinski Num. violations |
0 |
| Ghose Num. violations |
0 |
| Veber Num. violations |
0 |
| Egan Num. violations |
0 |
| Muegge Num. violations |
0 |
| Bioavailability Score |
0.55 |
Medicinal Chemistry
| PAINS Num. of alerts |
0 |
| Brenk Num. of alerts |
1 |
| Leadlikeness Num. of violations |
0 |
| Synthetic Accessibility |
2.81 |
Biological Activity
| Biological Activity |
JID |
| Antimicrobial |
54 |
