17321-38-9 3-Iodo-6-isopropoxypyridazine

Introduction

CAS No. :	17321-38-9	MDL No. :	MFCD16988472
Formula :	C7H9IN2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WRVGORYBTBABIC-UHFFFAOYSA-N
M.W :	264.06	Pubchem ID :	21816197
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.43
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	50.86
TPSA :	35.01 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) :	-6.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.23
Log Po/w (XLOGP3) :	1.63
Log Po/w (WLOGP) :	1.87
Log Po/w (MLOGP) :	1.74
Log Po/w (SILICOS-IT) :	2.27
Consensus Log Po/w :	1.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.78
Solubility :	0.443 mg/ml ; 0.00168 mol/l
Class :	Soluble
Log S (Ali) :	-1.98
Solubility :	2.78 mg/ml ; 0.0105 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.17
Solubility :	0.179 mg/ml ; 0.000679 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.79

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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