5-(3-Chlorophenyl)-3-hydroxypicolinic acid

Introduction

CAS No. :	1415226-40-2	MDL No. :	MFCD30802547
Formula :	C12H8ClNO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KMZAXKDGIXGPOF-UHFFFAOYSA-N
M.W :	249.65	Pubchem ID :	67212091
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	63.67
TPSA :	70.42 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) :	-5.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.19
Log Po/w (XLOGP3) :	3.16
Log Po/w (WLOGP) :	2.81
Log Po/w (MLOGP) :	0.46
Log Po/w (SILICOS-IT) :	2.5
Consensus Log Po/w :	2.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.77
Solubility :	0.0425 mg/ml ; 0.00017 mol/l
Class :	Soluble
Log S (Ali) :	-4.31
Solubility :	0.0123 mg/ml ; 0.0000491 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.96
Solubility :	0.0272 mg/ml ; 0.000109 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.17

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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