1-(tert-Butyl)-3-nitrobenzene

Introduction

CAS No. :	23132-52-7	MDL No. :	MFCD00086569
Formula :	C10H13NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZKRDQLBHUZNPGZ-UHFFFAOYSA-N
M.W :	179.22	Pubchem ID :	90005
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	54.53
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) :	-4.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.14
Log Po/w (XLOGP3) :	3.76
Log Po/w (WLOGP) :	2.89
Log Po/w (MLOGP) :	2.96
Log Po/w (SILICOS-IT) :	0.81
Consensus Log Po/w :	2.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.53
Solubility :	0.053 mg/ml ; 0.000295 mol/l
Class :	Soluble
Log S (Ali) :	-4.42
Solubility :	0.00689 mg/ml ; 0.0000384 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.99
Solubility :	0.185 mg/ml ; 0.00103 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.77

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P273-P280-P301+P310-P311	UN#:	2810
Hazard Statements:	H301+H311+H331-H373-H411	Packing Group:	Ⅱ
GHS Pictogram:

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