3-Nitrobenzaldehyde

Introduction

CAS No. :	99-61-6	MDL No. :	MFCD00007249
Formula :	C7H5NO3	Boiling Point :	-
Linear Structure Formula :	(COH)C6H4(NO2)	InChI Key :	ZETIVVHRRQLWFW-UHFFFAOYSA-N
M.W :	151.12	Pubchem ID :	7449
Synonyms :	m-Nitrobenzyldehyde

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) :	-6.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.97
Log Po/w (XLOGP3) :	1.47
Log Po/w (WLOGP) :	1.41
Log Po/w (MLOGP) :	0.26
Log Po/w (SILICOS-IT) :	-0.18
Consensus Log Po/w :	0.78

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.97
Solubility :	1.6 mg/ml ; 0.0106 mol/l
Class :	Very soluble
Log S (Ali) :	-2.4
Solubility :	0.605 mg/ml ; 0.00401 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.71
Solubility :	2.95 mg/ml ; 0.0195 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.51

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P501-P273-P264-P280-P337+P313-P305+P351+P338-P302+P352-P332+P313-P362	UN#:	N/A
Hazard Statements:	H315-H319-H412	Packing Group:	N/A
GHS Pictogram:

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