3-Methoxy-4-nitrophenol

Introduction

CAS No. :	16292-95-8	MDL No. :	MFCD11840329
Formula :	C7H7NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VDQSACYMBGQMFC-UHFFFAOYSA-N
M.W :	169.14	Pubchem ID :	12900532
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	43.78
TPSA :	75.28 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.06
Log Po/w (XLOGP3) :	0.83
Log Po/w (WLOGP) :	1.31
Log Po/w (MLOGP) :	0.05
Log Po/w (SILICOS-IT) :	-0.8
Consensus Log Po/w :	0.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.65
Solubility :	3.79 mg/ml ; 0.0224 mol/l
Class :	Very soluble
Log S (Ali) :	-1.99
Solubility :	1.72 mg/ml ; 0.0102 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.32
Solubility :	8.0 mg/ml ; 0.0473 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.94

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

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