9-Bromo-7,12-dihydrobenzo[2,3]azepino[4,5-b]indol-6(5H)-one

Introduction

CAS No. :	142273-20-9	MDL No. :	MFCD02683595
Formula :	C16H11BrN2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QQUXFYAWXPMDOE-UHFFFAOYSA-N
M.W :	327.18	Pubchem ID :	3820
Synonyms :	NSC-664704;9-Bromopaullone;1-azakenpaullone	Chemical Name :	9-Bromo-7,12-dihydrobenzo[2,3]azepino[4,5-b]indol-6(5H)-one

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.06
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	86.73
TPSA :	44.89 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.22
Log Po/w (XLOGP3) :	3.25
Log Po/w (WLOGP) :	3.52
Log Po/w (MLOGP) :	2.99
Log Po/w (SILICOS-IT) :	4.36
Consensus Log Po/w :	3.27

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.47
Solubility :	0.0111 mg/ml ; 0.0000338 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.87
Solubility :	0.0445 mg/ml ; 0.000136 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-7.12
Solubility :	0.0000249 mg/ml ; 0.000000076 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.71

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

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