2-Ethylhexyl 2-cyano-3,3-diphenylacrylate

Introduction

CAS No. :	6197-30-4	MDL No. :	MFCD00059260
Formula :	C24H27NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FMJSMJQBSVNSBF-UHFFFAOYSA-N
M.W :	361.47	Pubchem ID :	22571
Synonyms :	2-Ethylhexyl 2-cyano-3,3-diphenylacrylate	Chemical Name :	2-Ethylhexyl 2-cyano-3,3-diphenylacrylate

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.33
Num. rotatable bonds :	10
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	110.12
TPSA :	50.09 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-3.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.0
Log Po/w (XLOGP3) :	7.14
Log Po/w (WLOGP) :	5.77
Log Po/w (MLOGP) :	4.43
Log Po/w (SILICOS-IT) :	6.06
Consensus Log Po/w :	5.48

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-6.25
Solubility :	0.000204 mg/ml ; 0.000000565 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.01
Solubility :	0.00000351 mg/ml ; 0.0000000097 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.58
Solubility :	0.00000953 mg/ml ; 0.0000000264 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.98

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P273-P301+P312-P330	UN#:	N/A
Hazard Statements:	H302-H413	Packing Group:	N/A
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine