2-(4-Oxo-3-((5-(trifluoromethyl)benzo[d]thiazol-2-yl)methyl)-3,4-dihydrothieno[3,4-d]pyridazin-1-yl)

Introduction

CAS No. :	2170729-29-8	MDL No. :	N/A
Formula :	C17H10F3N3O3S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ORQGHAJIWGGFJK-UHFFFAOYSA-N
M.W :	425.40	Pubchem ID :	132260161
Synonyms :		Chemical Name :	2-(4-Oxo-3-((5-(trifluoromethyl)benzo[d]thiazol-2-yl)methyl)-3,4-dihydrothieno[3,4-d]pyridazin-1-yl)acetic acid

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.18
Num. rotatable bonds :	5
Num. H-bond acceptors :	8.0
Num. H-bond donors :	1.0
Molar Refractivity :	99.35
TPSA :	141.56 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.6
Log Po/w (XLOGP3) :	3.22
Log Po/w (WLOGP) :	4.91
Log Po/w (MLOGP) :	2.81
Log Po/w (SILICOS-IT) :	5.49
Consensus Log Po/w :	3.81

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-4.65
Solubility :	0.00948 mg/ml ; 0.0000223 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.87
Solubility :	0.00058 mg/ml ; 0.00000136 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.74
Solubility :	0.000778 mg/ml ; 0.00000183 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.22

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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