2-Chloro-5-hydroxyisonicotinic acid

Introduction

CAS No. :	1060804-57-0	MDL No. :	MFCD13189124
Formula :	C6H4ClNO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HRQRNMNNTRITIK-UHFFFAOYSA-N
M.W :	173.55	Pubchem ID :	53350354
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	38.23
TPSA :	70.42 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
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) :	1.14
Log Po/w (XLOGP3) :	1.54
Log Po/w (WLOGP) :	1.14
Log Po/w (MLOGP) :	-1.1
Log Po/w (SILICOS-IT) :	0.92
Consensus Log Po/w :	0.73

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.22
Solubility :	1.04 mg/ml ; 0.00597 mol/l
Class :	Soluble
Log S (Ali) :	-2.63
Solubility :	0.409 mg/ml ; 0.00235 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.44
Solubility :	6.36 mg/ml ; 0.0366 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.6

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

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