4-Chloro-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine

Introduction

CAS No. :	869335-75-1	MDL No. :	MFCD15529256
Formula :	C8H4ClF3N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PMQCMQSPOHRVBS-UHFFFAOYSA-N
M.W :	220.58	Pubchem ID :	11629921
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
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 :	46.11
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) :	-5.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.67
Log Po/w (XLOGP3) :	2.82
Log Po/w (WLOGP) :	4.39
Log Po/w (MLOGP) :	2.62
Log Po/w (SILICOS-IT) :	3.62
Consensus Log Po/w :	3.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.39
Solubility :	0.0891 mg/ml ; 0.000404 mol/l
Class :	Soluble
Log S (Ali) :	-3.08
Solubility :	0.184 mg/ml ; 0.000832 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.42
Solubility :	0.00837 mg/ml ; 0.0000379 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.76

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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