3-Chlorobenzofuran-2-carboxylic acid

Introduction

CAS No. :	856180-58-0	MDL No. :	MFCD20542831
Formula :	C9H5ClO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HYYPKAKRYNNGPH-UHFFFAOYSA-N
M.W :	196.59	Pubchem ID :	20389191
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	48.18
TPSA :	50.44 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.47
Log Po/w (XLOGP3) :	2.81
Log Po/w (WLOGP) :	2.78
Log Po/w (MLOGP) :	1.65
Log Po/w (SILICOS-IT) :	2.37
Consensus Log Po/w :	2.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.28
Solubility :	0.104 mg/ml ; 0.00053 mol/l
Class :	Soluble
Log S (Ali) :	-3.53
Solubility :	0.0585 mg/ml ; 0.000298 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.28
Solubility :	0.103 mg/ml ; 0.000524 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.34

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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