2-(1,8-Diethyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl)acetic acid

Introduction

CAS No. :	41340-25-4	MDL No. :	MFCD00133313
Formula :	C17H21NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NNYBQONXHNTVIJ-UHFFFAOYSA-N
M.W :	287.35	Pubchem ID :	3308
Synonyms :	AY-24236;NIH 9918;NSC 282126;(±)-Etodolac	Chemical Name :	2-(1,8-Diethyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl)acetic acid

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.47
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	82.66
TPSA :	62.32 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.23
Log Po/w (XLOGP3) :	2.81
Log Po/w (WLOGP) :	3.27
Log Po/w (MLOGP) :	2.12
Log Po/w (SILICOS-IT) :	4.31
Consensus Log Po/w :	2.95

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-3.45
Solubility :	0.103 mg/ml ; 0.000359 mol/l
Class :	Soluble
Log S (Ali) :	-3.78
Solubility :	0.0481 mg/ml ; 0.000168 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.2
Solubility :	0.00181 mg/ml ; 0.00000631 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.47

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P264-P270-P280-P301+P310+P330-P305+P351+P338-P337+P313-P405-P501	UN#:	2811
Hazard Statements:	H301-H319-H350-H360	Packing Group:	Ⅲ
GHS Pictogram:

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