4,5-Dimethoxy-2-nitrobenzaldehyde

Introduction

CAS No. :	20357-25-9	MDL No. :	MFCD00007134
Formula :	C9H9NO5	Boiling Point :	-
Linear Structure Formula :	C6H2(NO2)(OCH3)2CHO	InChI Key :	YWSPWKXREVSQCA-UHFFFAOYSA-N
M.W :	211.17	Pubchem ID :	88505
Synonyms :	6-Nitroveratraldehyde;NSC 65590	Chemical Name :	4,5-Dimethoxy-2-nitrobenzaldehyde

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	53.64
TPSA :	81.35 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) :	-6.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.22
Log Po/w (XLOGP3) :	1.16
Log Po/w (WLOGP) :	1.42
Log Po/w (MLOGP) :	-0.2
Log Po/w (SILICOS-IT) :	-0.12
Consensus Log Po/w :	0.7

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.91
Solubility :	2.59 mg/ml ; 0.0122 mol/l
Class :	Very soluble
Log S (Ali) :	-2.46
Solubility :	0.727 mg/ml ; 0.00344 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.99
Solubility :	2.17 mg/ml ; 0.0103 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.14

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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