11H-Indeno[1,2-b]quinoxalin-11-one oxime

Introduction

CAS No. :	23146-22-7	MDL No. :	MFCD00612483
Formula :	C15H9N3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YSYIWCNPSZNNKW-UHFFFAOYSA-N
M.W :	247.25	Pubchem ID :	619002
Synonyms :	IQ-1S (free acid);IQ-1S;IQ-1	Chemical Name :	11H-Indeno[1,2-b]quinoxalin-11-one oxime

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	72.4
TPSA :	58.37 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.14
Log Po/w (XLOGP3) :	2.97
Log Po/w (WLOGP) :	2.84
Log Po/w (MLOGP) :	1.62
Log Po/w (SILICOS-IT) :	3.23
Consensus Log Po/w :	2.56

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.87
Solubility :	0.0336 mg/ml ; 0.000136 mol/l
Class :	Soluble
Log S (Ali) :	-3.86
Solubility :	0.0342 mg/ml ; 0.000138 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.58
Solubility :	0.000649 mg/ml ; 0.00000262 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.75

Signal Word:	Danger	Class:	4.1
Precautionary Statements:	P240-P210-P241-P264-P280-P302+P352-P370+P378-P337+P313-P305+P351+P338-P362+P364-P332+P313	UN#:	1325
Hazard Statements:	H315-H319-H228	Packing Group:	Ⅱ
GHS Pictogram:

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