N-(3-Nitrophenyl)propionamide

Introduction

CAS No. :	7470-50-0	MDL No. :	MFCD00791259
Formula :	C9H10N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KJYLJFHUBHZCKT-UHFFFAOYSA-N
M.W :	194.19	Pubchem ID :	81980
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	54.38
TPSA :	74.92 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.43
Log Po/w (XLOGP3) :	1.94
Log Po/w (WLOGP) :	1.75
Log Po/w (MLOGP) :	0.75
Log Po/w (SILICOS-IT) :	-0.42
Consensus Log Po/w :	1.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.32
Solubility :	0.931 mg/ml ; 0.00479 mol/l
Class :	Soluble
Log S (Ali) :	-3.14
Solubility :	0.141 mg/ml ; 0.000728 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.57
Solubility :	0.518 mg/ml ; 0.00267 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 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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