(S)-2-Amino-3-(2,3-dichlorophenyl)propanoic acid

Introduction

CAS No. :	873429-57-3	MDL No. :	MFCD07372011
Formula :	C9H9Cl2NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NVDAAIHKUHFKOL-ZETCQYMHSA-N
M.W :	234.08	Pubchem ID :	40465095
Synonyms :		Chemical Name :	(S)-2-Amino-3-(2,3-dichlorophenyl)propanoic acid

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	55.52
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) :	-7.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.51
Log Po/w (XLOGP3) :	-0.15
Log Po/w (WLOGP) :	1.95
Log Po/w (MLOGP) :	0.02
Log Po/w (SILICOS-IT) :	2.17
Consensus Log Po/w :	1.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.32
Solubility :	11.3 mg/ml ; 0.0483 mol/l
Class :	Very soluble
Log S (Ali) :	-0.73
Solubility :	44.1 mg/ml ; 0.188 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.1
Solubility :	0.184 mg/ml ; 0.000785 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.08

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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