N-(6-Chloropyridazin-3-yl)-2-(3-(trifluoromethoxy)phenyl)acetamide

Introduction

CAS No. :	1439400-46-0	MDL No. :	MFCD28411494
Formula :	C13H9ClF3N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HGVJIWCBWBCKGM-UHFFFAOYSA-N
M.W :	331.68	Pubchem ID :	86687873
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.15
Num. rotatable bonds :	6
Num. H-bond acceptors :	7.0
Num. H-bond donors :	1.0
Molar Refractivity :	72.52
TPSA :	64.11 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.35
Log Po/w (XLOGP3) :	3.09
Log Po/w (WLOGP) :	4.28
Log Po/w (MLOGP) :	2.19
Log Po/w (SILICOS-IT) :	3.11
Consensus Log Po/w :	3.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.85
Solubility :	0.0468 mg/ml ; 0.000141 mol/l
Class :	Soluble
Log S (Ali) :	-4.1
Solubility :	0.0261 mg/ml ; 0.0000787 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.79
Solubility :	0.000538 mg/ml ; 0.00000162 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.33

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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