8-(Dibenzo[b,d]thiophen-4-yl)-2-morpholino-4H-benzo[e][1,3]oxazin-4-one

Introduction

CAS No. :	1879887-96-3	MDL No. :	MFCD30536366
Formula :	C24H18N2O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SMMSWOMXOZLOPI-UHFFFAOYSA-N
M.W :	414.48	Pubchem ID :	122705987
Synonyms :		Chemical Name :	8-(Dibenzo[b,d]thiophen-4-yl)-2-morpholino-4H-benzo[e][1,3]oxazin-4-one

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	23
Fraction Csp3 :	0.17
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	124.33
TPSA :	83.81 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.37
Log Po/w (XLOGP3) :	4.89
Log Po/w (WLOGP) :	4.68
Log Po/w (MLOGP) :	3.88
Log Po/w (SILICOS-IT) :	5.93
Consensus Log Po/w :	4.55

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.93
Solubility :	0.000492 mg/ml ; 0.00000119 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.39
Solubility :	0.000171 mg/ml ; 0.000000412 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.47
Solubility :	0.0000014 mg/ml ; 0.0000000034 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.63

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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