(S)-2-Amino-3-(4-fluorophenyl)propanoic acid hydrochloride

Introduction

CAS No. :	64231-54-5	MDL No. :	MFCD01863499
Formula :	C9H11ClFNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZDECBCKSULAIGP-QRPNPIFTSA-N
M.W :	219.64	Pubchem ID :	16213123
Synonyms :		Chemical Name :	(S)-2-Amino-3-(4-fluorophenyl)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 :	2.0
Molar Refractivity :	52.42
TPSA :	63.32 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) :	-8.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-1.09
Log Po/w (WLOGP) :	2.0
Log Po/w (MLOGP) :	-0.39
Log Po/w (SILICOS-IT) :	1.29
Consensus Log Po/w :	0.36

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.63
Solubility :	51.0 mg/ml ; 0.232 mol/l
Class :	Very soluble
Log S (Ali) :	0.25
Solubility :	391.0 mg/ml ; 1.78 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-2.15
Solubility :	1.57 mg/ml ; 0.00716 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.77

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H317-H319	Packing Group:	N/A
GHS Pictogram:

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