132465-10-2 (E)-2-(Thiophen-2-yl)ethyl 2-cyano-3-(3,4-dihydroxyphenyl)acrylate

Introduction

CAS No. :	132465-10-2	MDL No. :
Formula :	C16H13NO4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KCGLTUBCAGZLHP-XYOKQWHBSA-N
M.W :	315.34	Pubchem ID :	6069552
Synonyms :		Chemical Name :	(E)-2-(Thiophen-2-yl)ethyl 2-cyano-3-(3,4-dihydroxyphenyl)acrylate

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.12
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	83.2
TPSA :	118.79 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.45
Log Po/w (XLOGP3) :	3.09
Log Po/w (WLOGP) :	2.74
Log Po/w (MLOGP) :	1.12
Log Po/w (SILICOS-IT) :	3.64
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) :	-3.72
Solubility :	0.0607 mg/ml ; 0.000192 mol/l
Class :	Soluble
Log S (Ali) :	-5.25
Solubility :	0.00176 mg/ml ; 0.00000559 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.69
Solubility :	0.0644 mg/ml ; 0.000204 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	3.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.02

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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