6-(Trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine

Introduction

CAS No. :	1190311-44-4	MDL No. :	MFCD12963187
Formula :	C8H5F3N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SMLPVLYYZMPXBV-UHFFFAOYSA-N
M.W :	186.13	Pubchem ID :	46856435
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.12
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	41.1
TPSA :	28.68 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) :	-6.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.29
Log Po/w (XLOGP3) :	1.95
Log Po/w (WLOGP) :	3.73
Log Po/w (MLOGP) :	1.65
Log Po/w (SILICOS-IT) :	2.98
Consensus Log Po/w :	2.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.67
Solubility :	0.399 mg/ml ; 0.00214 mol/l
Class :	Soluble
Log S (Ali) :	-2.18
Solubility :	1.24 mg/ml ; 0.00665 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.8
Solubility :	0.0296 mg/ml ; 0.000159 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.74

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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