1-(4-Chlorophenyl)-4-morpholino-1H-imidazol-2(5H)-one

Introduction

CAS No. :	188116-07-6	MDL No. :	MFCD18450225
Formula :	C13H14ClN3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IQHYCZKIFIHTAI-UHFFFAOYSA-N
M.W :	279.72	Pubchem ID :	3083511
Synonyms :	AWD 131-138;ELB138	Chemical Name :	AWD 131-138

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.38
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	83.9
TPSA :	45.14 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.38
Log Po/w (XLOGP3) :	1.21
Log Po/w (WLOGP) :	0.87
Log Po/w (MLOGP) :	1.7
Log Po/w (SILICOS-IT) :	2.26
Consensus Log Po/w :	1.69

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.44
Solubility :	1.02 mg/ml ; 0.00365 mol/l
Class :	Soluble
Log S (Ali) :	-1.75
Solubility :	4.92 mg/ml ; 0.0176 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.29
Solubility :	0.145 mg/ml ; 0.000519 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.1

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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