(S)-N-(2-(1,6,7,8-Tetrahydro-2H-indeno[5,4-b]furan-8-yl)ethyl)propionamide

Introduction

CAS No. :	196597-26-9	MDL No. :	MFCD08067736
Formula :	C16H21NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	259.34	Pubchem ID :	-
Synonyms :	TAK-375	Chemical Name :	(S)-N-(2-(1,6,7,8-Tetrahydro-2H-indeno[5,4-b]furan-8-yl)ethyl)propionamide

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.56
Num. rotatable bonds :	5
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	75.45
TPSA :	38.33 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.9
Log Po/w (XLOGP3) :	2.7
Log Po/w (WLOGP) :	2.57
Log Po/w (MLOGP) :	2.49
Log Po/w (SILICOS-IT) :	3.86
Consensus Log Po/w :	2.9

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.05
Solubility :	0.23 mg/ml ; 0.000886 mol/l
Class :	Soluble
Log S (Ali) :	-3.16
Solubility :	0.18 mg/ml ; 0.000695 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.89
Solubility :	0.00332 mg/ml ; 0.0000128 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.91

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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