α-Cyano-4-hydroxycinnamic Acid

Introduction

CAS No. :	28166-41-8	MDL No. :	MFCD00004204
Formula :	C10H7NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AFVLVVWMAFSXCK-VMPITWQZSA-N
M.W :	189.17	Pubchem ID :	5328791
Synonyms :	α-Cyano-4-hydroxycinnamate;CHC;α-CHCA, α-Cyano-4-hydroxycinnamic acid, CHC;NSC 173138;α-CHCA	Chemical Name :	α-Cyano-4-hydroxycinnamic Acid

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	49.69
TPSA :	81.32 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.81
Log Po/w (XLOGP3) :	1.45
Log Po/w (WLOGP) :	1.27
Log Po/w (MLOGP) :	0.65
Log Po/w (SILICOS-IT) :	0.96
Consensus Log Po/w :	1.03

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.11
Solubility :	1.46 mg/ml ; 0.00774 mol/l
Class :	Soluble
Log S (Ali) :	-2.76
Solubility :	0.326 mg/ml ; 0.00172 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.37
Solubility :	8.0 mg/ml ; 0.0423 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.97

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

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