2,3-Dimethyl-4-nitrophenol

Introduction

CAS No. :	19499-93-5	MDL No. :	MFCD01861284
Formula :	C8H9NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DAEZHJNJHQAEPE-UHFFFAOYSA-N
M.W :	167.16	Pubchem ID :	13331245
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	47.22
TPSA :	66.05 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.54
Log Po/w (XLOGP3) :	1.54
Log Po/w (WLOGP) :	1.92
Log Po/w (MLOGP) :	0.94
Log Po/w (SILICOS-IT) :	0.1
Consensus Log Po/w :	1.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.15
Solubility :	1.18 mg/ml ; 0.00707 mol/l
Class :	Soluble
Log S (Ali) :	-2.54
Solubility :	0.486 mg/ml ; 0.00291 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.97
Solubility :	1.79 mg/ml ; 0.0107 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.61

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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