(S)-2-Amino-2-(4-fluoro-3-methoxyphenyl)acetic acid hydrochloride

Introduction

CAS No. :	1810074-58-8	MDL No. :	MFCD28977503
Formula :	C9H11ClFNO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BMJIRSBYZJOWGS-QRPNPIFTSA-N
M.W :	235.64	Pubchem ID :	91844852
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	54.11
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) :	-8.33 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-0.83
Log Po/w (WLOGP) :	1.82
Log Po/w (MLOGP) :	-0.98
Log Po/w (SILICOS-IT) :	0.98
Consensus Log Po/w :	0.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.88
Solubility :	31.3 mg/ml ; 0.133 mol/l
Class :	Very soluble
Log S (Ali) :	-0.21
Solubility :	144.0 mg/ml ; 0.612 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.87
Solubility :	3.16 mg/ml ; 0.0134 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.13

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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