Dictyoquinazol B
IUPAC name: 3-[2-(hydroxymethyl)-4-methoxyphenyl]-6-methoxy-2,4-dihydroquinazoline-1-carbaldehyde
CAS Number: CID_10903565
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)cc(cc2)OC
Physicochemical Properties
| Formula |
C18H20N2O4 |
| Molecular wieght(g/mol) |
328.36 |
| Num. of Heavy atoms |
24 |
| Num. of Aromatic Heavy atoms |
12 |
| Fraction Csp3 |
0.28 |
| Num. of Rotatable bonds |
5 |
| Num. of H-bond acceptors |
4 |
| Num. of H-bonds donors |
1 |
| Molar Refractivity |
97.99 |
| TPSA (square Angstrom) |
62.24 |
Lipophilicity
| iLOGP |
2.73 |
| XLOGP3 |
1.84 |
| WLOGP |
1.07 |
| MLOGP |
1.84 |
| Silicos-IT LOGP |
1.98 |
| Consensus LOGP |
1.89 |
Water Solubility
| ESOL |
|
| LogS |
-3.08 |
Solubility(mg/ml) |
2.76E-01 |
Solubility(mol/l) |
8.41E-04 |
Class |
Soluble |
| Ali |
|
| LogS |
-2.77 |
Solubility(mg/ml) |
5.61E-01 |
Solubility(mol/l) |
1.71E-03 |
Class |
Soluble |
| Silicos-IT |
|
| LogS |
-4.15 |
Solubility(mg/ml) |
2.34E-02 |
Solubility(mol/l) |
7.13E-05 |
Class |
Moderately soluble |
Pharmacokinetics
| GI absorbtion |
High |
| BBB permeant |
Yes |
| Pgp substrate |
Yes |
| CYP1A2 inhibitor |
No |
| CYP2C19 inhibitor |
No |
| CYP2C9 inhibitor |
No |
| CYP2D6 inhibitor |
Yes |
| CYP3A4 inhibitor |
No |
| Log Kp (skin permeation) (cm/s) |
-7.00 |
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 |
1 |
| Brenk Num. of alerts |
1 |
| Leadlikeness Num. of violations |
0 |
| Synthetic Accessibility |
2.71 |
Biological Activity
| Biological Activity |
JID |
| Antimicrobial |
54 |
