5-Hydroxypyrimidine-2-carbonitrile

Introduction

CAS No. :	345642-86-6	MDL No. :	MFCD09608098
Formula :	C5H3N3O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UFZDLOQYHSUCOS-UHFFFAOYSA-N
M.W :	121.10	Pubchem ID :	45080096
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	28.77
TPSA :	69.8 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.71
Log Po/w (XLOGP3) :	-0.1
Log Po/w (WLOGP) :	0.05
Log Po/w (MLOGP) :	-1.66
Log Po/w (SILICOS-IT) :	0.42
Consensus Log Po/w :	-0.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.02
Solubility :	11.5 mg/ml ; 0.0953 mol/l
Class :	Very soluble
Log S (Ali) :	-0.91
Solubility :	14.8 mg/ml ; 0.122 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.12
Solubility :	9.27 mg/ml ; 0.0766 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.74

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

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