Ethyl 2-(4-(aminomethyl)phenyl)acetate hydrochloride

Introduction

CAS No. :	17841-69-9	MDL No. :	MFCD09953123
Formula :	C11H16ClNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SSXOEPBHTWEJLZ-UHFFFAOYSA-N
M.W :	229.70	Pubchem ID :	19747408
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	61.75
TPSA :	52.32 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.94
Log Po/w (WLOGP) :	1.9
Log Po/w (MLOGP) :	1.98
Log Po/w (SILICOS-IT) :	2.04
Consensus Log Po/w :	1.57

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.45
Solubility :	0.811 mg/ml ; 0.00353 mol/l
Class :	Soluble
Log S (Ali) :	-2.66
Solubility :	0.499 mg/ml ; 0.00217 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.33
Solubility :	0.107 mg/ml ; 0.000466 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.65

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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