N-(3-(3-(Dimethylamino)acryloyl)phenyl)-N-ethylacetamide

Introduction

CAS No. :	96605-66-2	MDL No. :	MFCD04117958
Formula :	C15H20N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UXWJJVRASIHSQS-MDZDMXLPSA-N
M.W :	260.33	Pubchem ID :	11149633
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	6
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	77.5
TPSA :	40.62 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.8
Log Po/w (XLOGP3) :	1.7
Log Po/w (WLOGP) :	2.32
Log Po/w (MLOGP) :	1.61
Log Po/w (SILICOS-IT) :	1.85
Consensus Log Po/w :	2.06

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.36
Solubility :	1.13 mg/ml ; 0.00434 mol/l
Class :	Soluble
Log S (Ali) :	-2.17
Solubility :	1.77 mg/ml ; 0.00679 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.01
Solubility :	0.252 mg/ml ; 0.000968 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.42

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

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