3-(Dimethoxymethyl)-1H-pyrazole

Introduction

CAS No. :	111573-59-2	MDL No. :	MFCD00085025
Formula :	C6H10N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZAZJHNVEFWBJFV-UHFFFAOYSA-N
M.W :	142.16	Pubchem ID :	2782146
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.5
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	35.34
TPSA :	47.14 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) :	-7.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.26
Log Po/w (XLOGP3) :	-0.11
Log Po/w (WLOGP) :	0.38
Log Po/w (MLOGP) :	-0.33
Log Po/w (SILICOS-IT) :	0.9
Consensus Log Po/w :	0.42

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.82
Solubility :	21.3 mg/ml ; 0.15 mol/l
Class :	Very soluble
Log S (Ali) :	-0.43
Solubility :	53.2 mg/ml ; 0.374 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.51
Solubility :	4.35 mg/ml ; 0.0306 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.9

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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