2-(4-Chlorobenzamido)acetic acid

Introduction

CAS No. :	13450-77-6	MDL No. :	MFCD00020447
Formula :	C9H8ClNO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	COYZIYOEXGRBHQ-UHFFFAOYSA-N
M.W :	213.62	Pubchem ID :	26009
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
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 :	51.03
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) :	-7.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.36
Log Po/w (XLOGP3) :	0.42
Log Po/w (WLOGP) :	1.15
Log Po/w (MLOGP) :	1.41
Log Po/w (SILICOS-IT) :	1.31
Consensus Log Po/w :	1.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.48
Solubility :	7.04 mg/ml ; 0.0329 mol/l
Class :	Very soluble
Log S (Ali) :	-1.38
Solubility :	8.88 mg/ml ; 0.0415 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.8
Solubility :	0.339 mg/ml ; 0.00159 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.17

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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