(S)-2-Amino-3-(2-hydroxyphenyl)propanoic acid hydrochloride

Introduction

CAS No. :	1810074-88-4	MDL No. :	MFCD28986155
Formula :	C9H12ClNO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XLWQOLCVHZLDPW-FJXQXJEOSA-N
M.W :	217.65	Pubchem ID :	71382953
Synonyms :		Chemical Name :	(S)-2-Amino-3-(2-hydroxyphenyl)propanoic acid hydrochloride

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	54.49
TPSA :	83.55 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) :	-8.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-0.96
Log Po/w (WLOGP) :	1.15
Log Po/w (MLOGP) :	-1.39
Log Po/w (SILICOS-IT) :	0.39
Consensus Log Po/w :	-0.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.7
Solubility :	43.1 mg/ml ; 0.198 mol/l
Class :	Very soluble
Log S (Ali) :	-0.31
Solubility :	107.0 mg/ml ; 0.49 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.29
Solubility :	11.2 mg/ml ; 0.0513 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.85

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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