1-(2-Morpholinoethyl)-3-(4-(3-(6-morpholinopyridin-2-yl)acryloyl)phenyl)urea

Introduction

CAS No. :	867164-40-7	MDL No. :	MFCD28133369
Formula :	C25H31N5O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SQTSPANZQDCPLB-CMDGGOBGSA-N
M.W :	465.54	Pubchem ID :	11634093
Synonyms :		Chemical Name :	1-(2-Morpholinoethyl)-3-(4-(3-(6-morpholinopyridin-2-yl)acryloyl)phenyl)urea

Physicochemical Properties

Num. heavy atoms :	34
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.4
Num. rotatable bonds :	10
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	137.09
TPSA :	96.03 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-8.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.88
Log Po/w (XLOGP3) :	1.41
Log Po/w (WLOGP) :	1.21
Log Po/w (MLOGP) :	0.73
Log Po/w (SILICOS-IT) :	2.41
Consensus Log Po/w :	1.93

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.22
Solubility :	0.283 mg/ml ; 0.000608 mol/l
Class :	Soluble
Log S (Ali) :	-3.03
Solubility :	0.433 mg/ml ; 0.000931 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.67
Solubility :	0.000988 mg/ml ; 0.00000212 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.92

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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