1-Methyl-7-nitroisatoic anhydride

Introduction

CAS No. :	73043-80-8	MDL No. :	MFCD18432729
Formula :	C9H6N2O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MULNCJWAVSDEKJ-UHFFFAOYSA-N
M.W :	222.15	Pubchem ID :	12535373
Synonyms :	1M7

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.11
Num. rotatable bonds :	1
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	56.83
TPSA :	98.03 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) :	-6.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.01
Log Po/w (XLOGP3) :	1.03
Log Po/w (WLOGP) :	0.4
Log Po/w (MLOGP) :	0.36
Log Po/w (SILICOS-IT) :	-0.7
Consensus Log Po/w :	0.42

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.26
Solubility :	1.21 mg/ml ; 0.00546 mol/l
Class :	Soluble
Log S (Ali) :	-2.68
Solubility :	0.466 mg/ml ; 0.0021 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.1
Solubility :	1.78 mg/ml ; 0.00802 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.84

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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