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

Introduction

CAS No. :	1333327-56-2	MDL No. :	MFCD31539844
Formula :	C25H32ClN5O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BCOFJDCZCSLJAM-HRNDJLQDSA-N
M.W :	502.01	Pubchem ID :	132350867
Synonyms :		Chemical Name :	1-(2-Morpholinoethyl)-3-(4-(3-(6-morpholinopyridin-2-yl)acryloyl)phenyl)urea hydrochloride

Physicochemical Properties

Num. heavy atoms :	35
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 :	144.06
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 :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.21
Log Po/w (WLOGP) :	2.01
Log Po/w (MLOGP) :	0.93
Log Po/w (SILICOS-IT) :	2.41
Consensus Log Po/w :	1.51

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.94
Solubility :	0.0578 mg/ml ; 0.000115 mol/l
Class :	Soluble
Log S (Ali) :	-3.86
Solubility :	0.0691 mg/ml ; 0.000138 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.67
Solubility :	0.00107 mg/ml ; 0.00000212 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.0

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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