Alternatived Products of [ 91396-88-2 ]
Product Details of [ 91396-88-2 ]
CAS No. : 91396-88-2
MDL No. : MFCD02344904
Formula :
C12 H11 N3 O
Boiling Point :
-
Linear Structure Formula : -
InChI Key : HUDWXDLBWRHCKO-UHFFFAOYSA-N
M.W :
213.24
Pubchem ID : 225362
Synonyms :
PluriSln 1;NSC 14613;PluriSln #1;N’-phenyl-hydrazine-Isonicotinic acid;PluriSIn #1
Calculated chemistry of [ 91396-88-2 ]
Physicochemical Properties
Num. heavy atoms :
16
Num. arom. heavy atoms :
12
Fraction Csp3 :
0.0
Num. rotatable bonds :
4
Num. H-bond acceptors :
2.0
Num. H-bond donors :
2.0
Molar Refractivity :
61.25
TPSA :
54.02 Ų
Pharmacokinetics
GI absorption :
High
BBB permeant :
Yes
P-gp substrate :
No
CYP1A2 inhibitor :
Yes
CYP2C19 inhibitor :
No
CYP2C9 inhibitor :
No
CYP2D6 inhibitor :
No
CYP3A4 inhibitor :
No
Log Kp (skin permeation) :
-6.18 cm/s
Lipophilicity
Log Po/w (iLOGP) :
1.64
Log Po/w (XLOGP3) :
2.0
Log Po/w (WLOGP) :
1.65
Log Po/w (MLOGP) :
1.43
Log Po/w (SILICOS-IT) :
1.27
Consensus Log Po/w :
1.6
Druglikeness
Lipinski :
0.0
Ghose :
None
Veber :
0.0
Egan :
0.0
Muegge :
0.0
Bioavailability Score :
0.55
Water Solubility
Log S (ESOL) :
-2.71
Solubility :
0.413 mg/ml ; 0.00194 mol/l
Class :
Soluble
Log S (Ali) :
-2.76
Solubility :
0.37 mg/ml ; 0.00173 mol/l
Class :
Soluble
Log S (SILICOS-IT) :
-4.6
Solubility :
0.00534 mg/ml ; 0.0000251 mol/l
Class :
Moderately soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
0.0 alert
Leadlikeness :
1.0
Synthetic accessibility :
2.05
Safety of [ 91396-88-2 ]
Signal Word: Warning
Class: N/A
Precautionary Statements: P305+P351+P338
UN#: N/A
Hazard Statements: H302-H319
Packing Group: N/A
GHS Pictogram:
Application In Synthesis of [ 91396-88-2 ]
* 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 [ 91396-88-2 ]
Downstream synthetic route of [ 91396-88-2 ]