22509-74-6|N-Carbethoxyphthalimide

Introduction

CAS No. :	22509-74-6	MDL No. :	MFCD00005893
Formula :	C11H9NO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VRHAQNTWKSVEEC-UHFFFAOYSA-N
M.W :	219.19	Pubchem ID :	31187
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.18
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	58.01
TPSA :	63.68 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.56
Log Po/w (XLOGP3) :	1.86
Log Po/w (WLOGP) :	1.06
Log Po/w (MLOGP) :	1.21
Log Po/w (SILICOS-IT) :	1.15
Consensus Log Po/w :	1.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.45
Solubility :	0.777 mg/ml ; 0.00355 mol/l
Class :	Soluble
Log S (Ali) :	-2.82
Solubility :	0.333 mg/ml ; 0.00152 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.55
Solubility :	0.616 mg/ml ; 0.00281 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.78

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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