4-(2-((4-(2-(Pyridin-2-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinolin-7-yl)oxy)ethyl)morphol

Introduction

CAS No. :	700874-71-1	MDL No. :	MFCD12923354
Formula :	C26H27N5O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IHLVSLOZUHKNMQ-UHFFFAOYSA-N
M.W :	441.52	Pubchem ID :	11655119
Synonyms :		Chemical Name :	4-(2-((4-(2-(Pyridin-2-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinolin-7-yl)oxy)ethyl)morpholine

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	21
Fraction Csp3 :	0.35
Num. rotatable bonds :	6
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	131.42
TPSA :	65.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.01
Log Po/w (XLOGP3) :	2.75
Log Po/w (WLOGP) :	3.44
Log Po/w (MLOGP) :	1.54
Log Po/w (SILICOS-IT) :	4.14
Consensus Log Po/w :	3.18

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.38
Solubility :	0.0182 mg/ml ; 0.0000412 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.78
Solubility :	0.0739 mg/ml ; 0.000167 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-7.82
Solubility :	0.00000662 mg/ml ; 0.000000015 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.71

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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