8-Fluoro-2-(4-((methylamino)methyl)phenyl)-4,5-dihydro-1H-azepino[5,4,3-cd]indol-6(3H)-one

Introduction

CAS No. :	283173-50-2	MDL No. :	MFCD11977252
Formula :	C19H18FN3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HMABYWSNWIZPAG-UHFFFAOYSA-N
M.W :	323.36	Pubchem ID :	9931954
Synonyms :	AG014699;PF-01367338;AG-014447	Chemical Name :	8-Fluoro-2-(4-((methylamino)methyl)phenyl)-4,5-dihydro-1H-azepino[5,4,3-cd]indol-6(3H)-one

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.21
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	96.03
TPSA :	56.92 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) :	-6.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.48
Log Po/w (XLOGP3) :	2.49
Log Po/w (WLOGP) :	2.87
Log Po/w (MLOGP) :	2.6
Log Po/w (SILICOS-IT) :	4.65
Consensus Log Po/w :	3.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.68
Solubility :	0.0679 mg/ml ; 0.00021 mol/l
Class :	Soluble
Log S (Ali) :	-3.33
Solubility :	0.151 mg/ml ; 0.000467 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-7.67
Solubility :	0.0000069 mg/ml ; 0.0000000213 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.81

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

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