(S)-Ethyl 2-amino-3-(4-fluorophenyl)propanoate hydrochloride

Introduction

CAS No. :	1534-90-3	MDL No. :	MFCD02259530
Formula :	C11H15ClFNO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KMTPBETYAVWMHD-PPHPATTJSA-N
M.W :	247.69	Pubchem ID :	56777149
Synonyms :		Chemical Name :	(S)-Ethyl 2-amino-3-(4-fluorophenyl)propanoate hydrochloride

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	61.55
TPSA :	52.32 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) :	-6.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.98
Log Po/w (WLOGP) :	2.48
Log Po/w (MLOGP) :	2.38
Log Po/w (SILICOS-IT) :	2.18
Consensus Log Po/w :	1.8

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.57
Solubility :	0.666 mg/ml ; 0.00269 mol/l
Class :	Soluble
Log S (Ali) :	-2.7
Solubility :	0.489 mg/ml ; 0.00197 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.26
Solubility :	0.136 mg/ml ; 0.000551 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.16

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

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