(E)-1-Methoxy-4-(2-nitrovinyl)benzene

Introduction

CAS No. :	5576-97-6	MDL No. :	MFCD00024826
Formula :	C9H9NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JKQUXSHVQGBODD-VOTSOKGWSA-N
M.W :	179.17	Pubchem ID :	697963
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.11
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	51.13
TPSA :	55.05 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.82
Log Po/w (XLOGP3) :	2.2
Log Po/w (WLOGP) :	1.83
Log Po/w (MLOGP) :	1.72
Log Po/w (SILICOS-IT) :	0.15
Consensus Log Po/w :	1.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.48
Solubility :	0.593 mg/ml ; 0.00331 mol/l
Class :	Soluble
Log S (Ali) :	-2.99
Solubility :	0.183 mg/ml ; 0.00102 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.99
Solubility :	1.82 mg/ml ; 0.0101 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.16

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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