3-Methoxy-5-nitrobenzaldehyde

Introduction

CAS No. :	354512-22-4	MDL No. :	MFCD09038015
Formula :	C8H7NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XZFQLZGPDRXXHV-UHFFFAOYSA-N
M.W :	181.15	Pubchem ID :	12137088
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	47.14
TPSA :	72.12 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) :	-6.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.24
Log Po/w (XLOGP3) :	1.18
Log Po/w (WLOGP) :	1.42
Log Po/w (MLOGP) :	0.03
Log Po/w (SILICOS-IT) :	-0.17
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) :	-1.85
Solubility :	2.56 mg/ml ; 0.0141 mol/l
Class :	Very soluble
Log S (Ali) :	-2.29
Solubility :	0.929 mg/ml ; 0.00513 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.85
Solubility :	2.54 mg/ml ; 0.014 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.98

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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