Sodium 1-benzyl-1H-indazol-3-olate

Introduction

CAS No. :	13185-09-6	MDL No. :	MFCD08458863
Formula :	C14H11N2NaO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	POYTWGDRMIVNEF-UHFFFAOYSA-M
M.W :	246.24	Pubchem ID :	23691647
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.07
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	65.61
TPSA :	40.88 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-9.11
Log Po/w (XLOGP3) :	3.14
Log Po/w (WLOGP) :	3.23
Log Po/w (MLOGP) :	3.01
Log Po/w (SILICOS-IT) :	2.37
Consensus Log Po/w :	0.53

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.83
Solubility :	0.0365 mg/ml ; 0.000148 mol/l
Class :	Soluble
Log S (Ali) :	-3.67
Solubility :	0.0529 mg/ml ; 0.000215 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.44
Solubility :	0.00894 mg/ml ; 0.0000363 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.12

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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