(S)-4-(Amino(carboxy)methyl)benzoic acid hydrochloride

Introduction

CAS No. :	2109874-13-5	MDL No. :	MFCD31555228
Formula :	C9H10ClNO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CXRMZVRXERFVAG-FJXQXJEOSA-N
M.W :	231.63	Pubchem ID :	132353686
Synonyms :		Chemical Name :	(S)-4-(Amino(carboxy)methyl)benzoic acid hydrochloride

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.11
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	54.62
TPSA :	100.62 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-1.37
Log Po/w (WLOGP) :	0.95
Log Po/w (MLOGP) :	-1.5
Log Po/w (SILICOS-IT) :	-0.04
Consensus Log Po/w :	-0.39

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-0.51
Solubility :	71.4 mg/ml ; 0.308 mol/l
Class :	Very soluble
Log S (Ali) :	-0.24
Solubility :	133.0 mg/ml ; 0.572 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.84
Solubility :	33.6 mg/ml ; 0.145 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.82

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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