(S)-4-(1-Aminoethyl)-2-methoxybenzoic acid hydrochloride

Introduction

CAS No. :	2216747-15-6	MDL No. :	N/A
Formula :	C10H14ClNO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UGKRDVLGBIQASK-RGMNGODLSA-N
M.W :	231.68	Pubchem ID :	133080717
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	59.34
TPSA :	72.55 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) :	-8.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-0.63
Log Po/w (WLOGP) :	1.89
Log Po/w (MLOGP) :	1.38
Log Po/w (SILICOS-IT) :	1.03
Consensus Log Po/w :	0.74

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.98
Solubility :	24.4 mg/ml ; 0.105 mol/l
Class :	Very soluble
Log S (Ali) :	-0.42
Solubility :	87.9 mg/ml ; 0.379 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.98
Solubility :	2.43 mg/ml ; 0.0105 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.05

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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