2-(tert-Butyl)-6-nitrophenol

Introduction

CAS No. :	18515-04-3	MDL No. :	MFCD27946542
Formula :	C10H13NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GNGBGYYGJIJQGM-UHFFFAOYSA-N
M.W :	195.22	Pubchem ID :	14923120
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	56.56
TPSA :	66.05 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) :	-4.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.04
Log Po/w (XLOGP3) :	3.62
Log Po/w (WLOGP) :	2.6
Log Po/w (MLOGP) :	1.56
Log Po/w (SILICOS-IT) :	0.35
Consensus Log Po/w :	2.04

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.52
Solubility :	0.0595 mg/ml ; 0.000305 mol/l
Class :	Soluble
Log S (Ali) :	-4.69
Solubility :	0.00394 mg/ml ; 0.0000202 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.42
Solubility :	0.747 mg/ml ; 0.00383 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.87

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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