6-Chloro-4-iodo-3-methoxypyridazine

Introduction

CAS No. :	181355-92-0	MDL No. :	MFCD12827448
Formula :	C5H4ClIN2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	AWEZJAIGNOXBAI-UHFFFAOYSA-N
M.W :	270.46	Pubchem ID :	23092481
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	46.25
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) :	-6.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.21
Log Po/w (XLOGP3) :	1.76
Log Po/w (WLOGP) :	1.74
Log Po/w (MLOGP) :	1.69
Log Po/w (SILICOS-IT) :	2.54
Consensus Log Po/w :	1.99

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.0
Solubility :	0.268 mg/ml ; 0.000992 mol/l
Class :	Soluble
Log S (Ali) :	-2.11
Solubility :	2.09 mg/ml ; 0.00771 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.35
Solubility :	0.122 mg/ml ; 0.00045 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.58

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

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