667403-46-5|2-(2,5-Dichlorobenzamido)acetic acid

Introduction

CAS No. :	667403-46-5	MDL No. :	MFCD03175234
Formula :	C9H7Cl2NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HKUAUZSWGMQPOK-UHFFFAOYSA-N
M.W :	248.06	Pubchem ID :	20119565
Synonyms :		Chemical Name :	2-(2,5-Dichlorobenzamido)acetic acid

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.11
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	56.04
TPSA :	66.4 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) :	-6.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.28
Log Po/w (XLOGP3) :	2.17
Log Po/w (WLOGP) :	1.81
Log Po/w (MLOGP) :	1.97
Log Po/w (SILICOS-IT) :	1.98
Consensus Log Po/w :	1.84

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.78
Solubility :	0.414 mg/ml ; 0.00167 mol/l
Class :	Soluble
Log S (Ali) :	-3.2
Solubility :	0.157 mg/ml ; 0.000635 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.41
Solubility :	0.0956 mg/ml ; 0.000385 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.52

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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