2-(11-Oxo-6,11-dihydrodibenzo[b,e]oxepin-2-yl)acetic acid

Introduction

CAS No. :	55453-87-7	MDL No. :
Formula :	C16H12O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QFGMXJOBTNZHEL-UHFFFAOYSA-N
M.W :	268.26	Pubchem ID :	41448
Synonyms :	HP 549	Chemical Name :	2-(11-Oxo-6,11-dihydrodibenzo[b,e]oxepin-2-yl)acetic acid

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	72.4
TPSA :	63.6 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) :	-6.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.99
Log Po/w (XLOGP3) :	2.43
Log Po/w (WLOGP) :	2.29
Log Po/w (MLOGP) :	1.72
Log Po/w (SILICOS-IT) :	3.23
Consensus Log Po/w :	2.33

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-3.35
Solubility :	0.121 mg/ml ; 0.000451 mol/l
Class :	Soluble
Log S (Ali) :	-3.41
Solubility :	0.105 mg/ml ; 0.00039 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.87
Solubility :	0.00359 mg/ml ; 0.0000134 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.13

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P201-P202-P260-P264-P270-P280-P301+P310+P330-P308+P313-P405-P501	UN#:	2811
Hazard Statements:	H301-H361-H372	Packing Group:	Ⅲ
GHS Pictogram:

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