5-(Trifluoromethyl)indoline

Introduction

CAS No. :	162100-55-2	MDL No. :	MFCD03095322
Formula :	C9H8F3N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QUMDFCREMBCVGP-UHFFFAOYSA-N
M.W :	187.16	Pubchem ID :	15447789
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	46.54
TPSA :	12.03 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.88
Log Po/w (XLOGP3) :	2.82
Log Po/w (WLOGP) :	3.25
Log Po/w (MLOGP) :	2.78
Log Po/w (SILICOS-IT) :	3.12
Consensus Log Po/w :	2.77

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.05
Solubility :	0.166 mg/ml ; 0.000886 mol/l
Class :	Soluble
Log S (Ali) :	-2.73
Solubility :	0.348 mg/ml ; 0.00186 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.89
Solubility :	0.0242 mg/ml ; 0.000129 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.49

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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