5-(1H-Pyrazol-4-yl)-2-(6-((2,2,6,6-tetramethylpiperidin-4-yl)oxy)pyridazin-3-yl)phenol

Introduction

CAS No. :	1562338-42-4	MDL No. :	MFCD29472288
Formula :	C22H27N5O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	STWTUEAWRAIWJG-UHFFFAOYSA-N
M.W :	393.48	Pubchem ID :	135565042
Synonyms :	LMI070;NVS-SM1	Chemical Name :	5-(1H-Pyrazol-4-yl)-2-(6-((2,2,6,6-tetramethylpiperidin-4-yl)oxy)pyridazin-3-yl)phenol

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.41
Num. rotatable bonds :	4
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	116.7
TPSA :	95.95 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.81
Log Po/w (XLOGP3) :	2.74
Log Po/w (WLOGP) :	3.55
Log Po/w (MLOGP) :	2.11
Log Po/w (SILICOS-IT) :	3.82
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) :	-4.18
Solubility :	0.0263 mg/ml ; 0.0000667 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.41
Solubility :	0.0153 mg/ml ; 0.000039 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.35
Solubility :	0.0000175 mg/ml ; 0.0000000444 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.41

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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