66521-66-2|4-(Pyridin-3-yl)pyrimidin-2-amine

Introduction

CAS No. :	66521-66-2	MDL No. :	MFCD01317832
Formula :	C9H8N4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LQHQKYWYKPLKCH-UHFFFAOYSA-N
M.W :	172.19	Pubchem ID :	12450582
Synonyms :		Chemical Name :	4-(Pyridin-3-yl)pyrimidin-2-amine

Physicochemical Properties

Num. heavy atoms :	13
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 :	49.67
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 :	Yes
Log Kp (skin permeation) :	-7.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.25
Log Po/w (XLOGP3) :	0.45
Log Po/w (WLOGP) :	1.13
Log Po/w (MLOGP) :	-0.04
Log Po/w (SILICOS-IT) :	1.25
Consensus Log Po/w :	0.81

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.81
Solubility :	2.68 mg/ml ; 0.0156 mol/l
Class :	Very soluble
Log S (Ali) :	-1.38
Solubility :	7.23 mg/ml ; 0.042 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.43
Solubility :	0.0635 mg/ml ; 0.000369 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.03

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

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