9-(2-Nitrovinyl)anthracene

Introduction

CAS No. :	58349-77-2	MDL No. :	MFCD00003577
Formula :	C16H11NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GYOMWYPUMGJROJ-MDZDMXLPSA-N
M.W :	249.26	Pubchem ID :	687332
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	14
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	79.65
TPSA :	45.82 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.3
Log Po/w (XLOGP3) :	4.96
Log Po/w (WLOGP) :	4.13
Log Po/w (MLOGP) :	3.83
Log Po/w (SILICOS-IT) :	2.34
Consensus Log Po/w :	3.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.92
Solubility :	0.00297 mg/ml ; 0.0000119 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.66
Solubility :	0.000545 mg/ml ; 0.00000219 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.22
Solubility :	0.00149 mg/ml ; 0.00000597 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.75

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P273-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335-H412	Packing Group:	N/A
GHS Pictogram:

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