5-Methoxypyrimidine-2-carbonitrile

Introduction

CAS No. :	87362-32-1	MDL No. :	MFCD00223675
Formula :	C6H5N3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XNTMYEPSFCHEPA-UHFFFAOYSA-N
M.W :	135.12	Pubchem ID :	3715049
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	33.24
TPSA :	58.8 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) :	-6.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.51
Log Po/w (XLOGP3) :	0.23
Log Po/w (WLOGP) :	0.36
Log Po/w (MLOGP) :	-1.28
Log Po/w (SILICOS-IT) :	0.83
Consensus Log Po/w :	0.33

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.2
Solubility :	8.51 mg/ml ; 0.063 mol/l
Class :	Very soluble
Log S (Ali) :	-1.02
Solubility :	12.8 mg/ml ; 0.0945 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.83
Solubility :	1.98 mg/ml ; 0.0147 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.98

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P280-P301+P310-P311	UN#:	2811
Hazard Statements:	H301-H311-H331	Packing Group:	Ⅲ
GHS Pictogram:

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