6-Chloro-5-cyanopicolinic acid

Introduction

CAS No. :	53234-56-3	MDL No. :	MFCD18258363
Formula :	C7H3ClN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ROPFRDWKBGCDEZ-UHFFFAOYSA-N
M.W :	182.56	Pubchem ID :	53433239
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	40.92
TPSA :	73.98 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) :	-6.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.77
Log Po/w (XLOGP3) :	1.39
Log Po/w (WLOGP) :	1.3
Log Po/w (MLOGP) :	-1.12
Log Po/w (SILICOS-IT) :	1.35
Consensus Log Po/w :	0.74

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.15
Solubility :	1.29 mg/ml ; 0.00705 mol/l
Class :	Soluble
Log S (Ali) :	-2.55
Solubility :	0.518 mg/ml ; 0.00284 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.1
Solubility :	1.45 mg/ml ; 0.00793 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.79

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H302-H312-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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