1408282-26-7|8-Fluoro-4,5-dihydro-1H-azepino[5,4,3-cd]indol-6(3H)-one

Introduction

CAS No. :	1408282-26-7	MDL No. :	MFCD23381312
Formula :	C11H9FN2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XXKDRTXIEZBWPZ-UHFFFAOYSA-N
M.W :	204.20	Pubchem ID :	71503507
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
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 :	58.02
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 :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.39
Log Po/w (XLOGP3) :	1.46
Log Po/w (WLOGP) :	1.63
Log Po/w (MLOGP) :	1.68
Log Po/w (SILICOS-IT) :	3.06
Consensus Log Po/w :	1.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.47
Solubility :	0.692 mg/ml ; 0.00339 mol/l
Class :	Soluble
Log S (Ali) :	-2.01
Solubility :	2.0 mg/ml ; 0.0098 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.34
Solubility :	0.00936 mg/ml ; 0.0000458 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.05

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

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