2-(4-Chlorophenyl)-2-oxoacetic acid

Introduction

CAS No. :	7099-88-9	MDL No. :	MFCD02656397
Formula :	C8H5ClO3	Boiling Point :	-
Linear Structure Formula :	HO2CC(O)C6H4Cl	InChI Key :	RSAXVDMWQCQTDT-UHFFFAOYSA-N
M.W :	184.58	Pubchem ID :	145998
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	43.42
TPSA :	54.37 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) :	-6.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.15
Log Po/w (XLOGP3) :	1.96
Log Po/w (WLOGP) :	1.61
Log Po/w (MLOGP) :	1.28
Log Po/w (SILICOS-IT) :	1.73
Consensus Log Po/w :	1.55

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.46
Solubility :	0.644 mg/ml ; 0.00349 mol/l
Class :	Soluble
Log S (Ali) :	-2.73
Solubility :	0.346 mg/ml ; 0.00188 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.34
Solubility :	0.851 mg/ml ; 0.00461 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.25

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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