2-Cinnamoyl-3-methylquinoxaline 1,4-dioxide

Introduction

CAS No. :	81810-66-4	MDL No. :	MFCD09753267
Formula :	C18H14N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IOKWXGMNRWVQHX-VAWYXSNFSA-N
M.W :	306.32	Pubchem ID :	5387181
Synonyms :		Chemical Name :	2-Cinnamoyl-3-methylquinoxaline 1,4-dioxide

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.06
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	91.04
TPSA :	67.99 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.3
Log Po/w (XLOGP3) :	1.72
Log Po/w (WLOGP) :	2.2
Log Po/w (MLOGP) :	2.8
Log Po/w (SILICOS-IT) :	1.79
Consensus Log Po/w :	1.96

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.14
Solubility :	0.222 mg/ml ; 0.000725 mol/l
Class :	Soluble
Log S (Ali) :	-2.76
Solubility :	0.528 mg/ml ; 0.00172 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.46
Solubility :	0.105 mg/ml ; 0.000344 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	3.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.12

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P321-P405-P501	UN#:	N/A
Hazard Statements:	H315-H319-H341-H335	Packing Group:	N/A
GHS Pictogram:

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