2-Nitrobenzaldehyde

Introduction

CAS No. :	552-89-6	MDL No. :	MFCD00007132
Formula :	C7H5NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CMWKITSNTDAEDT-UHFFFAOYSA-N
M.W :	151.12	Pubchem ID :	11101
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	40.65
TPSA :	62.89 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.89
Log Po/w (XLOGP3) :	1.74
Log Po/w (WLOGP) :	1.93
Log Po/w (MLOGP) :	0.17
Log Po/w (SILICOS-IT) :	0.21
Consensus Log Po/w :	0.99

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.14
Solubility :	1.08 mg/ml ; 0.00717 mol/l
Class :	Soluble
Log S (Ali) :	-2.68
Solubility :	0.318 mg/ml ; 0.0021 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.19
Solubility :	0.982 mg/ml ; 0.0065 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.09

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P270-P271-P273-P280-P301+P312+P330-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335-H412	Packing Group:	N/A
GHS Pictogram:

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