2-(4-Fluorophenyl)-1H-indole-3-carbonitrile

Introduction

CAS No. :	938326-43-3	MDL No. :	MFCD09722966
Formula :	C15H9FN2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NIYXTOSZIDEXEL-UHFFFAOYSA-N
M.W :	236.24	Pubchem ID :	22689185
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	68.41
TPSA :	39.58 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.27
Log Po/w (XLOGP3) :	3.53
Log Po/w (WLOGP) :	4.27
Log Po/w (MLOGP) :	2.71
Log Po/w (SILICOS-IT) :	4.49
Consensus Log Po/w :	3.45

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.08
Solubility :	0.0197 mg/ml ; 0.0000833 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.05
Solubility :	0.0213 mg/ml ; 0.0000901 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.17
Solubility :	0.000159 mg/ml ; 0.000000671 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.19

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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