6-Chloro-2-(pyridin-2-yl)pyrimidin-4-amine

Introduction

CAS No. :	1014720-73-0	MDL No. :	MFCD14706108
Formula :	C9H7ClN4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GMXJDJHJPJSLJM-UHFFFAOYSA-N
M.W :	206.63	Pubchem ID :	24823744
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	54.68
TPSA :	64.69 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) :	-6.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.69
Log Po/w (XLOGP3) :	1.44
Log Po/w (WLOGP) :	1.78
Log Po/w (MLOGP) :	0.8
Log Po/w (SILICOS-IT) :	1.86
Consensus Log Po/w :	1.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.6
Solubility :	0.523 mg/ml ; 0.00253 mol/l
Class :	Soluble
Log S (Ali) :	-2.4
Solubility :	0.815 mg/ml ; 0.00394 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.06
Solubility :	0.018 mg/ml ; 0.0000871 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.11

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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