2,4-Dimethyl-5-nitrobenzoic acid

Introduction

CAS No. :	220504-75-6	MDL No. :	MFCD01463419
Formula :	C9H9NO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OVWSQNZKIRGLMK-UHFFFAOYSA-N
M.W :	195.17	Pubchem ID :	601141
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	52.16
TPSA :	83.12 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) :	-6.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.14
Log Po/w (XLOGP3) :	2.01
Log Po/w (WLOGP) :	1.91
Log Po/w (MLOGP) :	1.16
Log Po/w (SILICOS-IT) :	0.01
Consensus Log Po/w :	1.24

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.5
Solubility :	0.615 mg/ml ; 0.00315 mol/l
Class :	Soluble
Log S (Ali) :	-3.38
Solubility :	0.0809 mg/ml ; 0.000414 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.93
Solubility :	2.29 mg/ml ; 0.0117 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:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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