7-(6-Fluoropyridin-3-yl)-5H-pyrido[4,3-b]indole

Introduction

CAS No. :	1415379-56-4	MDL No. :	MFCD29767874
Formula :	C16H10FN3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GETAAWDSFUCLBS-UHFFFAOYSA-N
M.W :	263.27	Pubchem ID :	71059746
Synonyms :	AV-1451	Chemical Name :	7-(6-Fluoropyridin-3-yl)-5H-pyrido[4,3-b]indole

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	19
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	76.79
TPSA :	41.57 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 :	Yes
Log Kp (skin permeation) :	-5.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.89
Log Po/w (XLOGP3) :	3.31
Log Po/w (WLOGP) :	4.34
Log Po/w (MLOGP) :	2.23
Log Po/w (SILICOS-IT) :	4.4
Consensus Log Po/w :	3.23

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.19
Solubility :	0.0168 mg/ml ; 0.0000639 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.86
Solubility :	0.0364 mg/ml ; 0.000138 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-7.01
Solubility :	0.0000256 mg/ml ; 0.0000000971 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.3

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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