2-Amino-2-(3,5-dichlorophenyl)acetic acid hydrochloride

Introduction

CAS No. :	1137014-87-9	MDL No. :	MFCD06202321
Formula :	C8H8Cl3NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CPQMVIKDRJMUKS-UHFFFAOYSA-N
M.W :	256.51	Pubchem ID :	24730302
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	57.68
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) :	-7.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.35
Log Po/w (WLOGP) :	2.56
Log Po/w (MLOGP) :	0.02
Log Po/w (SILICOS-IT) :	1.82
Consensus Log Po/w :	0.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.84
Solubility :	3.74 mg/ml ; 0.0146 mol/l
Class :	Very soluble
Log S (Ali) :	-1.24
Solubility :	14.6 mg/ml ; 0.057 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.7
Solubility :	0.512 mg/ml ; 0.002 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.94

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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