5-Fluoro-N-(3-hydroxybenzyl)-1H-indole-2-carboxamide

Introduction

CAS No. :	518058-84-9	MDL No. :	MFCD25977063
Formula :	C16H13FN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	TUIHIKXCMCXXJG-UHFFFAOYSA-N
M.W :	284.29	Pubchem ID :	21014417
Synonyms :		Chemical Name :	5-Fluoro-N-(3-hydroxybenzyl)-1H-indole-2-carboxamide

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.06
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	77.76
TPSA :	65.12 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.79
Log Po/w (XLOGP3) :	2.9
Log Po/w (WLOGP) :	3.21
Log Po/w (MLOGP) :	2.16
Log Po/w (SILICOS-IT) :	3.46
Consensus Log Po/w :	2.7

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.69
Solubility :	0.0575 mg/ml ; 0.000202 mol/l
Class :	Soluble
Log S (Ali) :	-3.93
Solubility :	0.0336 mg/ml ; 0.000118 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.91
Solubility :	0.000353 mg/ml ; 0.00000124 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.92

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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