7-Methyl-3,4-dihydro-2H-1,5-benzodioxepin-3-one

Introduction

CAS No. :	28940-11-6	MDL No. :	MFCD07371373
Formula :	C10H10O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SWUIQEBPZIHZQS-UHFFFAOYSA-N
M.W :	178.18	Pubchem ID :	120101
Synonyms :	7-Methyl-2H-1,5-benzodioxepin-3(4H)-one	Chemical Name :	7-Methyl-3,4-dihydro-2H-1,5-benzodioxepin-3-one

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	47.29
TPSA :	35.53 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.94
Log Po/w (XLOGP3) :	1.88
Log Po/w (WLOGP) :	1.34
Log Po/w (MLOGP) :	0.74
Log Po/w (SILICOS-IT) :	2.52
Consensus Log Po/w :	1.68

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.47
Solubility :	0.603 mg/ml ; 0.00338 mol/l
Class :	Soluble
Log S (Ali) :	-2.25
Solubility :	1.01 mg/ml ; 0.00565 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.98
Solubility :	0.186 mg/ml ; 0.00104 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.01

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

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