N-Hydroxy-5-norbornene-2,3-dicarboximide

Introduction

CAS No. :	21715-90-2	MDL No. :	MFCD00167583
Formula :	C9H9NO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZUSSTQCWRDLYJA-UHFFFAOYSA-N
M.W :	179.17	Pubchem ID :	89529
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.56
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	46.5
TPSA :	57.61 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) :	-7.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.22
Log Po/w (XLOGP3) :	0.08
Log Po/w (WLOGP) :	-0.2
Log Po/w (MLOGP) :	0.76
Log Po/w (SILICOS-IT) :	-0.44
Consensus Log Po/w :	0.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.0
Solubility :	17.9 mg/ml ; 0.0997 mol/l
Class :	Very soluble
Log S (Ali) :	-0.84
Solubility :	25.7 mg/ml ; 0.143 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.48
Solubility :	545.0 mg/ml ; 3.04 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.5

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:
Hazard Statements:	H315-H319	Packing Group:
GHS Pictogram:

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