2-Amino-2-(3-hydroxyphenyl)acetic acid hydrochloride

Introduction

CAS No. :	81017-73-4	MDL No. :	MFCD19103264
Formula :	C8H10ClNO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KHWQGSMWKXKSAR-UHFFFAOYSA-N
M.W :	203.62	Pubchem ID :	56773698
Synonyms :		Chemical Name :	2-Amino-2-(3-hydroxyphenyl)acetic acid hydrochloride

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	49.68
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) :	-8.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-1.26
Log Po/w (WLOGP) :	0.95
Log Po/w (MLOGP) :	-1.7
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 :	0.55

Water Solubility

Log S (ESOL) :	-0.52
Solubility :	61.7 mg/ml ; 0.303 mol/l
Class :	Very soluble
Log S (Ali) :	0.0
Solubility :	204.0 mg/ml ; 1.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.88
Solubility :	27.0 mg/ml ; 0.132 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.75

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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