(S)-2-Amino-2-(5-fluoro-2-hydroxyphenyl)acetic acid hydrochloride

Introduction

CAS No. :	2241594-44-3	MDL No. :	MFCD31706466
Formula :	C8H9ClFNO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CJAKCJAIPIAOGL-FJXQXJEOSA-N
M.W :	221.61	Pubchem ID :	145708891
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	49.64
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) :	-8.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-0.61
Log Po/w (WLOGP) :	1.51
Log Po/w (MLOGP) :	-1.27
Log Po/w (SILICOS-IT) :	0.49
Consensus Log Po/w :	0.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.01
Solubility :	21.4 mg/ml ; 0.0966 mol/l
Class :	Very soluble
Log S (Ali) :	-0.67
Solubility :	47.1 mg/ml ; 0.212 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.17
Solubility :	15.1 mg/ml ; 0.0682 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.09

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

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