2,6-Dichloro-3-methylisonicotinic acid

Introduction

CAS No. :	1256835-40-1	MDL No. :	MFCD18258070
Formula :	C7H5Cl2NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	TWYNDQHXDSFICB-UHFFFAOYSA-N
M.W :	206.03	Pubchem ID :	87522930
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	46.18
TPSA :	50.19 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) :	-5.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.53
Log Po/w (XLOGP3) :	2.67
Log Po/w (WLOGP) :	2.4
Log Po/w (MLOGP) :	0.41
Log Po/w (SILICOS-IT) :	2.47
Consensus Log Po/w :	1.9

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.1
Solubility :	0.162 mg/ml ; 0.000788 mol/l
Class :	Soluble
Log S (Ali) :	-3.38
Solubility :	0.0867 mg/ml ; 0.000421 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.02
Solubility :	0.195 mg/ml ; 0.000946 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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