(2-Methoxy-4-nitrophenyl)methanol

Introduction

CAS No. :	136507-14-7	MDL No. :	MFCD08277262
Formula :	C8H9NO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IWXYLEKOKGKRTN-UHFFFAOYSA-N
M.W :	183.16	Pubchem ID :	10487701
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	47.88
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) :	-6.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.48
Log Po/w (XLOGP3) :	0.84
Log Po/w (WLOGP) :	0.94
Log Po/w (MLOGP) :	0.93
Log Po/w (SILICOS-IT) :	-0.47
Consensus Log Po/w :	0.74

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 :	4.12 mg/ml ; 0.0225 mol/l
Class :	Very soluble
Log S (Ali) :	-2.0
Solubility :	1.82 mg/ml ; 0.00991 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.74
Solubility :	3.36 mg/ml ; 0.0184 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.91

Signal Word:	Warning	Class:
Precautionary Statements:	P233-P260-P261-P264-P270-P271-P280-P301+P312-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P330-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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