N-Benzyl-2-chloro-N-(2-chloroethyl)ethanamine hydrochloride

Introduction

CAS No. :	10429-82-0	MDL No. :	MFCD00185654
Formula :	C11H16Cl3N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AZRWNJFEUSHORT-UHFFFAOYSA-N
M.W :	268.61	Pubchem ID :	2777881
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.45
Num. rotatable bonds :	6
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	70.09
TPSA :	3.24 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.74
Log Po/w (WLOGP) :	3.62
Log Po/w (MLOGP) :	3.6
Log Po/w (SILICOS-IT) :	3.47
Consensus Log Po/w :	2.88

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.76
Solubility :	0.0465 mg/ml ; 0.000173 mol/l
Class :	Soluble
Log S (Ali) :	-3.5
Solubility :	0.0849 mg/ml ; 0.000316 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.0
Solubility :	0.0027 mg/ml ; 0.0000101 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.38

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

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