2-Methyl-6-nitrobenzoic anhydride

Introduction

CAS No. :	434935-69-0	MDL No. :	MFCD06797117
Formula :	C16H12N2O7	Boiling Point :	No data available
Linear Structure Formula :	(CH3NO2C6H3CO)2O	InChI Key :	YEKPNMQQSPHKBP-UHFFFAOYSA-N
M.W :	344.28	Pubchem ID :	10472648
Synonyms :

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.12
Num. rotatable bonds :	6
Num. H-bond acceptors :	7.0
Num. H-bond donors :	0.0
Molar Refractivity :	90.21
TPSA :	135.01 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.01
Log Po/w (XLOGP3) :	3.6
Log Po/w (WLOGP) :	3.12
Log Po/w (MLOGP) :	2.14
Log Po/w (SILICOS-IT) :	-0.46
Consensus Log Po/w :	2.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.2
Solubility :	0.0216 mg/ml ; 0.0000628 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.12
Solubility :	0.00026 mg/ml ; 0.000000755 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-4.05
Solubility :	0.0306 mg/ml ; 0.0000889 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	4.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.79

Signal Word:	Danger	Class:	4.1
Precautionary Statements:	P240-P210-P241-P264-P280-P302+P352-P370+P378-P337+P313-P305+P351+P338-P362+P364-P332+P313	UN#:	1325
Hazard Statements:	H315-H319-H228	Packing Group:	Ⅱ
GHS Pictogram:

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