1-Ethynyl-3-nitrobenzene

Introduction

CAS No. :	3034-94-4	MDL No. :	MFCD02181150
Formula :	C8H5NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JOUOQPWPDONKKS-UHFFFAOYSA-N
M.W :	147.13	Pubchem ID :	76432
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	43.2
TPSA :	45.82 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) :	-5.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.69
Log Po/w (XLOGP3) :	2.33
Log Po/w (WLOGP) :	1.66
Log Po/w (MLOGP) :	1.44
Log Po/w (SILICOS-IT) :	0.27
Consensus Log Po/w :	1.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.56
Solubility :	0.407 mg/ml ; 0.00277 mol/l
Class :	Soluble
Log S (Ali) :	-2.93
Solubility :	0.172 mg/ml ; 0.00117 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.84
Solubility :	2.13 mg/ml ; 0.0145 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.85

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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