5-(Trifluoromethyl)indole

Introduction

CAS No. :	100846-24-0	MDL No. :	MFCD03095341
Formula :	C9H6F3N	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LCFDJWUYKUPBJM-UHFFFAOYSA-N
M.W :	185.15	Pubchem ID :	2763075
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.11
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	43.3
TPSA :	15.79 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) :	-5.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.73
Log Po/w (XLOGP3) :	2.93
Log Po/w (WLOGP) :	4.34
Log Po/w (MLOGP) :	2.61
Log Po/w (SILICOS-IT) :	3.48
Consensus Log Po/w :	3.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.28
Solubility :	0.0971 mg/ml ; 0.000525 mol/l
Class :	Soluble
Log S (Ali) :	-2.92
Solubility :	0.221 mg/ml ; 0.00119 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.17
Solubility :	0.0125 mg/ml ; 0.0000676 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.23

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H317-H319	Packing Group:
GHS Pictogram:

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