6-(Trifluoromethyl)-2,3,4,9-tetrahydro-1H-carbazole

Introduction

CAS No. :	2805-84-7	MDL No. :	MFCD09259265
Formula :	C13H12F3N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HINYVRIEKBPDTJ-UHFFFAOYSA-N
M.W :	239.24	Pubchem ID :	326655
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.38
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	60.73
TPSA :	15.79 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.39
Log Po/w (XLOGP3) :	4.16
Log Po/w (WLOGP) :	5.22
Log Po/w (MLOGP) :	3.7
Log Po/w (SILICOS-IT) :	4.87
Consensus Log Po/w :	4.07

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.27
Solubility :	0.0129 mg/ml ; 0.0000537 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.2
Solubility :	0.0151 mg/ml ; 0.0000632 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.29
Solubility :	0.00124 mg/ml ; 0.00000519 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.16

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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