3-Nitrophthalic anhydride

Introduction

CAS No. :	641-70-3	MDL No. :	MFCD00005921
Formula :	C8H3NO5	Boiling Point :	-
Linear Structure Formula :	O2NC6H3(C2O3)	InChI Key :	ROFZMKDROVBLNY-UHFFFAOYSA-N
M.W :	193.11	Pubchem ID :	21631
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	45.01
TPSA :	89.19 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) :	-6.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.37
Log Po/w (XLOGP3) :	1.12
Log Po/w (WLOGP) :	0.91
Log Po/w (MLOGP) :	0.63
Log Po/w (SILICOS-IT) :	-0.34
Consensus Log Po/w :	0.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.99
Solubility :	1.96 mg/ml ; 0.0101 mol/l
Class :	Very soluble
Log S (Ali) :	-2.59
Solubility :	0.5 mg/ml ; 0.00259 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.85
Solubility :	2.72 mg/ml ; 0.0141 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	4.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.27

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

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