5-Nitrobenzofuran

Introduction

CAS No. :	18761-31-4	MDL No. :	MFCD00456542
Formula :	C8H5NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LPMMCJSIUVQZFD-UHFFFAOYSA-N
M.W :	163.13	Pubchem ID :	595897
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	45.04
TPSA :	58.96 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) :	-5.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.63
Log Po/w (XLOGP3) :	2.15
Log Po/w (WLOGP) :	2.34
Log Po/w (MLOGP) :	1.2
Log Po/w (SILICOS-IT) :	0.19
Consensus Log Po/w :	1.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.69
Solubility :	0.329 mg/ml ; 0.00202 mol/l
Class :	Soluble
Log S (Ali) :	-3.02
Solubility :	0.156 mg/ml ; 0.000954 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.66
Solubility :	0.359 mg/ml ; 0.0022 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.36

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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