Ethyl 3-methyl-4-nitrobenzoate

Introduction

CAS No. :	30650-90-9	MDL No. :	MFCD00115804
Formula :	C10H11NO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OAXJZQMFWBIRKF-UHFFFAOYSA-N
M.W :	209.20	Pubchem ID :	2796918
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	56.32
TPSA :	72.12 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.1
Log Po/w (XLOGP3) :	3.05
Log Po/w (WLOGP) :	2.08
Log Po/w (MLOGP) :	1.46
Log Po/w (SILICOS-IT) :	0.39
Consensus Log Po/w :	1.82

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.09
Solubility :	0.17 mg/ml ; 0.000812 mol/l
Class :	Soluble
Log S (Ali) :	-4.23
Solubility :	0.0123 mg/ml ; 0.0000588 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.65
Solubility :	0.465 mg/ml ; 0.00222 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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