(E)-2-Cyano-3-(3,4-dihydroxyphenyl)acrylamide

Introduction

CAS No. :	122520-85-8	MDL No. :	MFCD00133901
Formula :	C10H8N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	USOXQZNJFMKTKJ-XVNBXDOJSA-N
M.W :	204.18	Pubchem ID :	5328768
Synonyms :	AG 99;(E)-Tyrphostin AG 99;Tyrphostin AG-99;Tyrphostin 46;(E)-Tyrphostin 46	Chemical Name :	(E)-2-Cyano-3-(3,4-dihydroxyphenyl)acrylamide

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	52.85
TPSA :	107.34 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) :	-7.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.83
Log Po/w (XLOGP3) :	0.44
Log Po/w (WLOGP) :	0.38
Log Po/w (MLOGP) :	-0.31
Log Po/w (SILICOS-IT) :	0.26
Consensus Log Po/w :	0.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.55
Solubility :	5.79 mg/ml ; 0.0284 mol/l
Class :	Very soluble
Log S (Ali) :	-2.26
Solubility :	1.12 mg/ml ; 0.00547 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.02
Solubility :	19.5 mg/ml ; 0.0957 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.17

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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