tert-Butyl (2-(5-(trifluoromethyl)-1H-indol-3-yl)ethyl)carbamate

Introduction

CAS No. :	1132910-79-2	MDL No. :	MFCD22571658
Formula :	C16H19F3N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LIDUAVFHEXFKOH-UHFFFAOYSA-N
M.W :	328.33	Pubchem ID :	71710978
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.44
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	81.62
TPSA :	54.12 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.86
Log Po/w (XLOGP3) :	3.9
Log Po/w (WLOGP) :	5.41
Log Po/w (MLOGP) :	2.91
Log Po/w (SILICOS-IT) :	4.22
Consensus Log Po/w :	3.86

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.16
Solubility :	0.0227 mg/ml ; 0.0000691 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.73
Solubility :	0.00605 mg/ml ; 0.0000184 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.91
Solubility :	0.000409 mg/ml ; 0.00000124 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.47

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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