4-Chloropyridine-2,6-dicarboxylic acid

Introduction

CAS No. :	4722-94-5	MDL No. :	MFCD04117894
Formula :	C7H4ClNO4	Boiling Point :	No data available
Linear Structure Formula :	NC5H2(CO2H)2Cl	InChI Key :	IYUMNONNHYADBU-UHFFFAOYSA-N
M.W :	201.56	Pubchem ID :	304010
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) :	-6.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.33
Log Po/w (XLOGP3) :	1.2
Log Po/w (WLOGP) :	1.13
Log Po/w (MLOGP) :	-0.87
Log Po/w (SILICOS-IT) :	0.8
Consensus Log Po/w :	0.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.06
Solubility :	1.77 mg/ml ; 0.00881 mol/l
Class :	Soluble
Log S (Ali) :	-2.63
Solubility :	0.468 mg/ml ; 0.00232 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 :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.62

Signal Word:	Warning	Class:
Precautionary Statements:	P280	UN#:
Hazard Statements:	H302+H312+H332	Packing Group:
GHS Pictogram:

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