1-(3-Chlorobenzyl)-1,2,3,4-tetrahydroquinoxaline dihydrochloride

Introduction

CAS No. :	1416352-00-5	MDL No. :	MFCD08544484
Formula :	C15H17Cl3N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OLUVCWWYSCGMKN-UHFFFAOYSA-N
M.W :	331.67	Pubchem ID :	56924262
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.2
Num. rotatable bonds :	2
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	97.14
TPSA :	15.27 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	5.53
Log Po/w (WLOGP) :	4.27
Log Po/w (MLOGP) :	3.81
Log Po/w (SILICOS-IT) :	3.44
Consensus Log Po/w :	3.41

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.69
Solubility :	0.000674 mg/ml ; 0.00000203 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.61
Solubility :	0.000813 mg/ml ; 0.00000245 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.88
Solubility :	0.00044 mg/ml ; 0.00000133 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.23

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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