2-Amino-4-nitrobenzaldehyde

Introduction

CAS No. :	109466-84-4	MDL No. :	MFCD09264065
Formula :	C7H6N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DKVANZONLCMNBC-UHFFFAOYSA-N
M.W :	166.13	Pubchem ID :	13891180
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	45.06
TPSA :	88.91 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) :	-6.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.55
Log Po/w (XLOGP3) :	1.57
Log Po/w (WLOGP) :	1.0
Log Po/w (MLOGP) :	-0.31
Log Po/w (SILICOS-IT) :	-0.88
Consensus Log Po/w :	0.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.1
Solubility :	1.33 mg/ml ; 0.008 mol/l
Class :	Soluble
Log S (Ali) :	-3.05
Solubility :	0.149 mg/ml ; 0.000896 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.36
Solubility :	7.25 mg/ml ; 0.0437 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	4.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.77

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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