7-Hydroxy-2,3,4,5-tetrahydro-1H-benzofuro[2,3-c]azepin-1-one

Introduction

CAS No. :	521937-07-5	MDL No. :	MFCD03828155
Formula :	C12H11NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AACFPJSJOWQNBN-UHFFFAOYSA-N
M.W :	217.22	Pubchem ID :	755673
Synonyms :		Chemical Name :	7-Hydroxy-2,3,4,5-tetrahydro-1H-benzofuro[2,3-c]azepin-1-one

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.25
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	62.81
TPSA :	62.47 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 :	Yes
Log Kp (skin permeation) :	-6.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.51
Log Po/w (XLOGP3) :	1.97
Log Po/w (WLOGP) :	1.43
Log Po/w (MLOGP) :	0.96
Log Po/w (SILICOS-IT) :	2.25
Consensus Log Po/w :	1.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.84
Solubility :	0.311 mg/ml ; 0.00143 mol/l
Class :	Soluble
Log S (Ali) :	-2.91
Solubility :	0.269 mg/ml ; 0.00124 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.77
Solubility :	0.037 mg/ml ; 0.00017 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.52

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

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