2-Cyano-3-(4-hydroxy-3,5-diisopropylphenyl)acrylamide

Introduction

CAS No. :	106392-48-7	MDL No. :	MFCD31544351
Formula :	C16H20N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HMLQHJRJKQDTKW-LFYBBSHMSA-N
M.W :	272.34	Pubchem ID :	6439072
Synonyms :		Chemical Name :	2-Cyano-3-(4-hydroxy-3,5-diisopropylphenyl)acrylamide

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.38
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	79.99
TPSA :	87.11 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.23
Log Po/w (XLOGP3) :	3.05
Log Po/w (WLOGP) :	2.92
Log Po/w (MLOGP) :	1.86
Log Po/w (SILICOS-IT) :	2.99
Consensus Log Po/w :	2.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.41
Solubility :	0.106 mg/ml ; 0.000391 mol/l
Class :	Soluble
Log S (Ali) :	-4.55
Solubility :	0.00776 mg/ml ; 0.0000285 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.23
Solubility :	0.159 mg/ml ; 0.000583 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.7

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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