4-Methoxy-2-methylpyrimidine-5-carbonitrile

Introduction

CAS No. :	2006-00-0	MDL No. :	MFCD18377705
Formula :	C7H7N3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LXZBFZOIXGRGLN-UHFFFAOYSA-N
M.W :	149.15	Pubchem ID :	12385092
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.29
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	38.2
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) :	-6.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.83
Log Po/w (XLOGP3) :	0.63
Log Po/w (WLOGP) :	0.67
Log Po/w (MLOGP) :	-0.52
Log Po/w (SILICOS-IT) :	1.25
Consensus Log Po/w :	0.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.5
Solubility :	4.72 mg/ml ; 0.0317 mol/l
Class :	Very soluble
Log S (Ali) :	-1.44
Solubility :	5.42 mg/ml ; 0.0363 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.23
Solubility :	0.87 mg/ml ; 0.00583 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.93

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

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