(R)-3-Amino-3-(2,4-dichlorophenyl)propanoic acid

Introduction

CAS No. :	778571-53-2	MDL No. :	MFCD04113640
Formula :	C9H9Cl2NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QGHQDRDWQIHGKZ-MRVPVSSYSA-N
M.W :	234.08	Pubchem ID :	706299
Synonyms :		Chemical Name :	(R)-3-Amino-3-(2,4-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) :	-8.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.83
Log Po/w (XLOGP3) :	-0.71
Log Po/w (WLOGP) :	2.14
Log Po/w (MLOGP) :	2.23
Log Po/w (SILICOS-IT) :	2.17
Consensus Log Po/w :	1.33

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.96
Solubility :	25.5 mg/ml ; 0.109 mol/l
Class :	Very soluble
Log S (Ali) :	-0.14
Solubility :	168.0 mg/ml ; 0.718 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 :	2.06

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501	UN#:
Hazard Statements:	H302-H312-H332	Packing Group:
GHS Pictogram:

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