1408282-25-6|Methyl 3-(2-(1,3-dioxoisoindolin-2-yl)ethyl)-6-fluoro-1H-indole-4-carboxylate

Introduction

CAS No. :	1408282-25-6	MDL No. :	MFCD30478789
Formula :	C20H15FN2O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FFASSIQWTSNOTM-UHFFFAOYSA-N
M.W :	366.34	Pubchem ID :	71503506
Synonyms :

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.15
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	99.11
TPSA :	79.47 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.61
Log Po/w (XLOGP3) :	2.94
Log Po/w (WLOGP) :	2.97
Log Po/w (MLOGP) :	2.52
Log Po/w (SILICOS-IT) :	4.16
Consensus Log Po/w :	3.04

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.04
Solubility :	0.0331 mg/ml ; 0.0000902 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.27
Solubility :	0.0196 mg/ml ; 0.0000536 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.58
Solubility :	0.0000964 mg/ml ; 0.000000263 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.62

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

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