1-(6'-(2-Hydroxy-2-methylpropoxy)-4-((5-methylpyridin-3-yl)oxy)-[3,3'-bipyridin]-6-yl)-3-methylurea

Introduction

CAS No. :	1442684-77-6	MDL No. :	MFCD30533320
Formula :	C22H25N5O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QUISANLDBDCMPD-UHFFFAOYSA-N
M.W :	423.47	Pubchem ID :	71603585
Synonyms :		Chemical Name :	1-(6'-(2-Hydroxy-2-methylpropoxy)-4-((5-methylpyridin-3-yl)oxy)-[3,3'-bipyridin]-6-yl)-3-methylurea

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.27
Num. rotatable bonds :	9
Num. H-bond acceptors :	7.0
Num. H-bond donors :	3.0
Molar Refractivity :	116.36
TPSA :	118.49 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) :	-7.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.47
Log Po/w (XLOGP3) :	1.81
Log Po/w (WLOGP) :	3.35
Log Po/w (MLOGP) :	0.96
Log Po/w (SILICOS-IT) :	2.59
Consensus Log Po/w :	2.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.44
Solubility :	0.153 mg/ml ; 0.000362 mol/l
Class :	Soluble
Log S (Ali) :	-3.92
Solubility :	0.0512 mg/ml ; 0.000121 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-7.18
Solubility :	0.0000282 mg/ml ; 0.0000000667 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.9

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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