4-(tert-Butyl)-1-chloro-2-nitrobenzene

Introduction

CAS No. :	58574-05-3	MDL No. :	MFCD07368382
Formula :	C10H12ClNO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	AGZGOTUKAZSIIO-UHFFFAOYSA-N
M.W :	213.66	Pubchem ID :	11961742
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
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 :	59.54
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) :	-4.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.2
Log Po/w (XLOGP3) :	4.05
Log Po/w (WLOGP) :	3.55
Log Po/w (MLOGP) :	3.52
Log Po/w (SILICOS-IT) :	1.47
Consensus Log Po/w :	2.96

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.9
Solubility :	0.0268 mg/ml ; 0.000126 mol/l
Class :	Soluble
Log S (Ali) :	-4.72
Solubility :	0.00411 mg/ml ; 0.0000192 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.61
Solubility :	0.0523 mg/ml ; 0.000245 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.91

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

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