2-Morpholino-4H-benzo[h]chromen-4-one

Introduction

CAS No. :	154447-35-5	MDL No. :	MFCD06798345
Formula :	C17H15NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KKTZALUTXUZPSN-UHFFFAOYSA-N
M.W :	281.31	Pubchem ID :	9860529
Synonyms :	LY293646;DNA-PK Inhibitor II	Chemical Name :	2-Morpholino-4H-benzo[h]chromen-4-one

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	14
Fraction Csp3 :	0.24
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	85.72
TPSA :	42.68 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.75
Log Po/w (XLOGP3) :	2.75
Log Po/w (WLOGP) :	2.4
Log Po/w (MLOGP) :	1.75
Log Po/w (SILICOS-IT) :	3.38
Consensus Log Po/w :	2.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.74
Solubility :	0.0507 mg/ml ; 0.00018 mol/l
Class :	Soluble
Log S (Ali) :	-3.3
Solubility :	0.141 mg/ml ; 0.0005 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.47
Solubility :	0.000955 mg/ml ; 0.0000034 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.94

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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