Alternatived Products of [ 89-33-8 ]
Product Details of [ 89-33-8 ]
CAS No. : 89-33-8
MDL No. : MFCD00020764
Formula :
C12 H12 N2 O3
Boiling Point :
-
Linear Structure Formula : -
InChI Key : WBFXQKNQVZMOSQ-UHFFFAOYSA-N
M.W :
232.24
Pubchem ID : 66636
Synonyms :
Calculated chemistry of [ 89-33-8 ]
Physicochemical Properties
Num. heavy atoms :
17
Num. arom. heavy atoms :
6
Fraction Csp3 :
0.25
Num. rotatable bonds :
4
Num. H-bond acceptors :
4.0
Num. H-bond donors :
0.0
Molar Refractivity :
69.19
TPSA :
58.97 Ų
Pharmacokinetics
GI absorption :
High
BBB permeant :
No
P-gp substrate :
No
CYP1A2 inhibitor :
Yes
CYP2C19 inhibitor :
No
CYP2C9 inhibitor :
No
CYP2D6 inhibitor :
No
CYP3A4 inhibitor :
No
Log Kp (skin permeation) :
-6.58 cm/s
Lipophilicity
Log Po/w (iLOGP) :
2.32
Log Po/w (XLOGP3) :
1.6
Log Po/w (WLOGP) :
0.58
Log Po/w (MLOGP) :
1.22
Log Po/w (SILICOS-IT) :
1.93
Consensus Log Po/w :
1.53
Druglikeness
Lipinski :
0.0
Ghose :
None
Veber :
0.0
Egan :
0.0
Muegge :
0.0
Bioavailability Score :
0.55
Water Solubility
Log S (ESOL) :
-2.29
Solubility :
1.2 mg/ml ; 0.00519 mol/l
Class :
Soluble
Log S (Ali) :
-2.45
Solubility :
0.824 mg/ml ; 0.00355 mol/l
Class :
Soluble
Log S (SILICOS-IT) :
-2.97
Solubility :
0.247 mg/ml ; 0.00106 mol/l
Class :
Soluble
Medicinal Chemistry
PAINS :
1.0 alert
Brenk :
0.0 alert
Leadlikeness :
1.0
Synthetic accessibility :
2.69
Safety of [ 89-33-8 ]
Signal Word: Warning
Class: N/A
Precautionary Statements: P280-P305+P351+P338
UN#: N/A
Hazard Statements: H302
Packing Group: N/A
GHS Pictogram:
Application In Synthesis of [ 89-33-8 ]
* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.
Upstream synthesis route of [ 89-33-8 ]