N-(3-Chlorobenzyl)ethanamine

Introduction

CAS No. :	39180-82-0	MDL No. :	MFCD00045195
Formula :	C9H12ClN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KHDVRWXQCOMYKQ-UHFFFAOYSA-N
M.W :	169.65	Pubchem ID :	457583
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) :	-5.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.46
Log Po/w (XLOGP3) :	2.56
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) :	-2.71
Solubility :	0.331 mg/ml ; 0.00195 mol/l
Class :	Soluble
Log S (Ali) :	-2.46
Solubility :	0.588 mg/ml ; 0.00346 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 :	1.15

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

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