N-Ethyl-4-chlorobenzylamine

Introduction

CAS No. :	69957-83-1	MDL No. :	MFCD00045212
Formula :	C9H12ClN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DWQGKMSNZGJKJS-UHFFFAOYSA-N
M.W :	169.65	Pubchem ID :	580651
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	48.83
TPSA :	12.03 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 :	No
Log Kp (skin permeation) :	-5.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.58
Log Po/w (XLOGP3) :	2.45
Log Po/w (WLOGP) :	2.3
Log Po/w (MLOGP) :	2.76
Log Po/w (SILICOS-IT) :	2.81
Consensus Log Po/w :	2.58

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.64
Solubility :	0.388 mg/ml ; 0.00229 mol/l
Class :	Soluble
Log S (Ali) :	-2.35
Solubility :	0.764 mg/ml ; 0.00451 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.25
Solubility :	0.00943 mg/ml ; 0.0000556 mol/l
Class :	Moderately soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	2735
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

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