2-(Pyridin-2-yl)pyrimidin-4-ol

Introduction

CAS No. :	64264-15-9	MDL No. :	MFCD11046845
Formula :	C9H7N3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WWOVEPANCBTFIS-UHFFFAOYSA-N
M.W :	173.17	Pubchem ID :	14685601
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	47.29
TPSA :	58.9 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) :	-6.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.55
Log Po/w (XLOGP3) :	0.81
Log Po/w (WLOGP) :	1.24
Log Po/w (MLOGP) :	0.23
Log Po/w (SILICOS-IT) :	1.49
Consensus Log Po/w :	1.06

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.04
Solubility :	1.58 mg/ml ; 0.0091 mol/l
Class :	Soluble
Log S (Ali) :	-1.63
Solubility :	4.07 mg/ml ; 0.0235 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.22
Solubility :	0.105 mg/ml ; 0.000605 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.95

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

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