3-Bromo-4,5-dihydro-1H-benzo[b]azepin-2(3H)-one

Introduction

CAS No. :	86499-96-9	MDL No. :	MFCD03085918
Formula :	C10H10BrNO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JMXPGCGROVEPID-UHFFFAOYSA-N
M.W :	240.10	Pubchem ID :	2757184
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	59.22
TPSA :	29.1 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) :	-6.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.86
Log Po/w (XLOGP3) :	2.32
Log Po/w (WLOGP) :	1.76
Log Po/w (MLOGP) :	2.19
Log Po/w (SILICOS-IT) :	2.58
Consensus Log Po/w :	2.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.13
Solubility :	0.177 mg/ml ; 0.000738 mol/l
Class :	Soluble
Log S (Ali) :	-2.57
Solubility :	0.647 mg/ml ; 0.00269 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.08
Solubility :	0.0202 mg/ml ; 0.0000841 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.56

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302+H312+H332-H315-H319-H335	Packing Group:
GHS Pictogram:

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