3-Bromo-1-nitronaphthalene

Introduction

CAS No. :	102153-47-9	MDL No. :	MFCD01464123
Formula :	C10H6BrNO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SYUKHFBRPMIOTK-UHFFFAOYSA-N
M.W :	252.06	Pubchem ID :	826291
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	60.47
TPSA :	45.82 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.05
Log Po/w (XLOGP3) :	3.69
Log Po/w (WLOGP) :	3.51
Log Po/w (MLOGP) :	3.45
Log Po/w (SILICOS-IT) :	1.42
Consensus Log Po/w :	2.82

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.19
Solubility :	0.0163 mg/ml ; 0.0000646 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.34
Solubility :	0.0115 mg/ml ; 0.0000454 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.31
Solubility :	0.0123 mg/ml ; 0.000049 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.22

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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