2,6-Dichloro-4-methylpyridin-3-amine

Introduction

CAS No. :	129432-25-3	MDL No. :	MFCD01320814
Formula :	C6H6Cl2N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	AULKGEJDEAKINM-UHFFFAOYSA-N
M.W :	177.03	Pubchem ID :	701012
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	43.63
TPSA :	38.91 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.76
Log Po/w (XLOGP3) :	2.46
Log Po/w (WLOGP) :	2.29
Log Po/w (MLOGP) :	1.36
Log Po/w (SILICOS-IT) :	2.38
Consensus Log Po/w :	2.05

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.93
Solubility :	0.207 mg/ml ; 0.00117 mol/l
Class :	Soluble
Log S (Ali) :	-2.92
Solubility :	0.212 mg/ml ; 0.0012 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.28
Solubility :	0.0923 mg/ml ; 0.000521 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.78

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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