(S)-2-Amino-3-(4-(prop-2-yn-1-yloxy)phenyl)propanoic acid

Introduction

CAS No. :	610794-20-2	MDL No. :	MFCD21363200
Formula :	C12H13NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JSXMFBNJRFXRCX-NSHDSACASA-N
M.W :	219.24	Pubchem ID :	11252961
Synonyms :		Chemical Name :	(S)-2-Amino-3-(4-(prop-2-yn-1-yloxy)phenyl)propanoic acid

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	59.77
TPSA :	72.55 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) :	-8.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.8
Log Po/w (XLOGP3) :	-1.02
Log Po/w (WLOGP) :	0.73
Log Po/w (MLOGP) :	-0.91
Log Po/w (SILICOS-IT) :	1.49
Consensus Log Po/w :	0.42

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.5
Solubility :	68.7 mg/ml ; 0.313 mol/l
Class :	Very soluble
Log S (Ali) :	-0.02
Solubility :	211.0 mg/ml ; 0.963 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.1
Solubility :	1.74 mg/ml ; 0.00793 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.21

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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