3-(3-(Dimethoxymethyl)-1H-pyrazol-5-yl)pyridine

Introduction

CAS No. :	1680191-51-8	MDL No. :	N/A
Formula :	C11H13N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NGQYFGBTGPYTGO-UHFFFAOYSA-N
M.W :	219.24	Pubchem ID :	117953532
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.27
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	58.57
TPSA :	60.03 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.7
Log Po/w (XLOGP3) :	0.48
Log Po/w (WLOGP) :	1.44
Log Po/w (MLOGP) :	0.17
Log Po/w (SILICOS-IT) :	2.04
Consensus Log Po/w :	1.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.75
Solubility :	3.93 mg/ml ; 0.0179 mol/l
Class :	Very soluble
Log S (Ali) :	-1.31
Solubility :	10.7 mg/ml ; 0.049 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.69
Solubility :	0.0447 mg/ml ; 0.000204 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.61

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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