1-(1-Ethoxyethyl)-4-iodo-1H-pyrazole

Introduction

CAS No. :	575452-22-1	MDL No. :	MFCD22123601
Formula :	C7H11IN2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XPDWYXNGYUFNEG-UHFFFAOYSA-N
M.W :	266.08	Pubchem ID :	4640409
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.57
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	51.71
TPSA :	27.05 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.26
Log Po/w (XLOGP3) :	1.53
Log Po/w (WLOGP) :	1.72
Log Po/w (MLOGP) :	1.52
Log Po/w (SILICOS-IT) :	1.6
Consensus Log Po/w :	1.73

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.59
Solubility :	0.681 mg/ml ; 0.00256 mol/l
Class :	Soluble
Log S (Ali) :	-1.71
Solubility :	5.22 mg/ml ; 0.0196 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.33
Solubility :	1.24 mg/ml ; 0.00468 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.98

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

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