603-62-3|3-Nitrophthalimide

Introduction

CAS No. :	603-62-3	MDL No. :	MFCD00041852
Formula :	C8H4N2O4	Boiling Point :	-
Linear Structure Formula :	O2(C8H4N)NO2	InChI Key :	BONIIQYTWOPUQI-UHFFFAOYSA-N
M.W :	192.13	Pubchem ID :	11779
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	50.64
TPSA :	91.99 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) :	-7.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.11
Log Po/w (XLOGP3) :	0.55
Log Po/w (WLOGP) :	0.1
Log Po/w (MLOGP) :	0.23
Log Po/w (SILICOS-IT) :	-0.66
Consensus Log Po/w :	0.06

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.63
Solubility :	4.52 mg/ml ; 0.0235 mol/l
Class :	Very soluble
Log S (Ali) :	-2.05
Solubility :	1.7 mg/ml ; 0.00884 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.16
Solubility :	1.32 mg/ml ; 0.00689 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.92

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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