2-((4-(5-(3,4-Diethoxyphenyl)-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl)amino)ethanol

Introduction

CAS No. :	1094042-01-9	MDL No. :	MFCD12912402
Formula :	C23H27N3O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NUIKTBLZSPQGCP-UHFFFAOYSA-N
M.W :	409.48	Pubchem ID :	25110406
Synonyms :		Chemical Name :	2-((4-(5-(3,4-Diethoxyphenyl)-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl)amino)ethanol

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.39
Num. rotatable bonds :	9
Num. H-bond acceptors :	7.0
Num. H-bond donors :	2.0
Molar Refractivity :	113.97
TPSA :	89.64 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.36
Log Po/w (XLOGP3) :	3.25
Log Po/w (WLOGP) :	3.45
Log Po/w (MLOGP) :	2.05
Log Po/w (SILICOS-IT) :	4.41
Consensus Log Po/w :	3.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.25
Solubility :	0.0229 mg/ml ; 0.000056 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.81
Solubility :	0.0064 mg/ml ; 0.0000156 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.76
Solubility :	0.00000703 mg/ml ; 0.0000000172 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.05

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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