6-(Trifluoromethyl)-1H-indole-3-carbonitrile

Introduction

CAS No. :	934290-68-3	MDL No. :	MFCD21607439
Formula :	C10H5F3N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LHODSXHUFFSAOM-UHFFFAOYSA-N
M.W :	210.16	Pubchem ID :	71741984
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.1
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	48.02
TPSA :	39.58 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.67
Log Po/w (XLOGP3) :	2.65
Log Po/w (WLOGP) :	4.21
Log Po/w (MLOGP) :	1.88
Log Po/w (SILICOS-IT) :	3.46
Consensus Log Po/w :	2.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.19
Solubility :	0.136 mg/ml ; 0.000645 mol/l
Class :	Soluble
Log S (Ali) :	-3.13
Solubility :	0.155 mg/ml ; 0.000737 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.26
Solubility :	0.0115 mg/ml ; 0.0000547 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.76

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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