1259952-24-3 1-Methyl-1,2,3,4-tetrahydroquinoxaline dihydrochloride

Introduction

CAS No. :	1259952-24-3	MDL No. :	MFCD08544478
Formula :	C9H14Cl2N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XSYCFZAUCGMENE-UHFFFAOYSA-N
M.W :	221.13	Pubchem ID :	46916254
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	67.64
TPSA :	15.27 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 :	Yes
Log Kp (skin permeation) :	-5.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.4
Log Po/w (WLOGP) :	2.2
Log Po/w (MLOGP) :	2.0
Log Po/w (SILICOS-IT) :	1.43
Consensus Log Po/w :	1.81

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.69
Solubility :	0.0447 mg/ml ; 0.000202 mol/l
Class :	Soluble
Log S (Ali) :	-3.4
Solubility :	0.088 mg/ml ; 0.000398 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.7
Solubility :	0.438 mg/ml ; 0.00198 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.85

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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