3-(1,3-Dioxoisoindolin-2-yl)propanal

Introduction

CAS No. :	2436-29-5	MDL No. :	MFCD01704466
Formula :	C11H9NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IBSDSIHTMABATG-UHFFFAOYSA-N
M.W :	203.19	Pubchem ID :	75525
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.18
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	56.54
TPSA :	54.45 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) :	-6.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.41
Log Po/w (XLOGP3) :	0.92
Log Po/w (WLOGP) :	0.49
Log Po/w (MLOGP) :	0.82
Log Po/w (SILICOS-IT) :	1.76
Consensus Log Po/w :	1.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.78
Solubility :	3.39 mg/ml ; 0.0167 mol/l
Class :	Very soluble
Log S (Ali) :	-1.65
Solubility :	4.56 mg/ml ; 0.0224 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.83
Solubility :	0.303 mg/ml ; 0.00149 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.38

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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