283173-80-8|2-Bromo-8-fluoro-4,5-dihydro-1H-azepino[5,4,3-cd]indol-6(3H)-one

Introduction

CAS No. :	283173-80-8	MDL No. :	MFCD23703297
Formula :	C11H8BrFN2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DIUAWEVAOAYVBP-UHFFFAOYSA-N
M.W :	283.10	Pubchem ID :	22266717
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.18
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	65.72
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) :	-6.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.69
Log Po/w (XLOGP3) :	2.49
Log Po/w (WLOGP) :	2.39
Log Po/w (MLOGP) :	2.36
Log Po/w (SILICOS-IT) :	3.71
Consensus Log Po/w :	2.53

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.58
Solubility :	0.0744 mg/ml ; 0.000263 mol/l
Class :	Soluble
Log S (Ali) :	-3.08
Solubility :	0.237 mg/ml ; 0.000836 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.18
Solubility :	0.00187 mg/ml ; 0.00000659 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.23

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H317	Packing Group:	N/A
GHS Pictogram:

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