2-Chloropyridine-3,4-dicarboxylic acid

Introduction

CAS No. :	215306-02-8	MDL No. :	MFCD01318441
Formula :	C7H4ClNO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IFFHNAPSEFZPIR-UHFFFAOYSA-N
M.W :	201.56	Pubchem ID :	2762495
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	43.17
TPSA :	87.49 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) :	-6.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.59
Log Po/w (XLOGP3) :	0.87
Log Po/w (WLOGP) :	1.13
Log Po/w (MLOGP) :	-0.87
Log Po/w (SILICOS-IT) :	0.8
Consensus Log Po/w :	0.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.85
Solubility :	2.86 mg/ml ; 0.0142 mol/l
Class :	Very soluble
Log S (Ali) :	-2.29
Solubility :	1.03 mg/ml ; 0.00511 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.39
Solubility :	8.14 mg/ml ; 0.0404 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.69

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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