(E)-3-(4-(tert-Butyl)phenyl)-N-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)acrylamide

Introduction

CAS No. :	545395-94-6	MDL No. :	MFCD00955103
Formula :	C21H23NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GZTFUVZVLYUPRG-IZZDOVSWSA-N
M.W :	337.41	Pubchem ID :	680502
Synonyms :		Chemical Name :	(E)-3-(4-(tert-Butyl)phenyl)-N-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)acrylamide

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.29
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	100.51
TPSA :	47.56 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.61
Log Po/w (XLOGP3) :	4.57
Log Po/w (WLOGP) :	4.11
Log Po/w (MLOGP) :	3.01
Log Po/w (SILICOS-IT) :	4.64
Consensus Log Po/w :	3.99

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.84
Solubility :	0.00492 mg/ml ; 0.0000146 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.29
Solubility :	0.00172 mg/ml ; 0.0000051 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.21
Solubility :	0.000206 mg/ml ; 0.00000061 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.12

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H319-H413	Packing Group:	N/A
GHS Pictogram:

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