Ethyl (3-methyl-6-(4-methyl-3-(methylsulfonamido)phenyl)-[1,2,4]triazolo[4,3-b]pyridazin-8-yl)carbam

Introduction

CAS No. :	1619994-69-2	MDL No. :	MFCD26142669
Formula :	C17H20N6O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UYBRROMMFMPJAN-UHFFFAOYSA-N
M.W :	404.44	Pubchem ID :	72943187
Synonyms :		Chemical Name :	Ethyl (3-methyl-6-(4-methyl-3-(methylsulfonamido)phenyl)-[1,2,4]triazolo[4,3-b]pyridazin-8-yl)carbamate

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.29
Num. rotatable bonds :	7
Num. H-bond acceptors :	7.0
Num. H-bond donors :	2.0
Molar Refractivity :	105.01
TPSA :	135.96 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-8.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.75
Log Po/w (XLOGP3) :	1.08
Log Po/w (WLOGP) :	3.05
Log Po/w (MLOGP) :	1.01
Log Po/w (SILICOS-IT) :	0.45
Consensus Log Po/w :	1.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.96
Solubility :	0.441 mg/ml ; 0.00109 mol/l
Class :	Soluble
Log S (Ali) :	-3.53
Solubility :	0.12 mg/ml ; 0.000297 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.45
Solubility :	0.00144 mg/ml ; 0.00000356 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.45

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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