Isoindoline

Introduction

CAS No. :	496-12-8	MDL No. :	MFCD00605324
Formula :	C8H9N	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GWVMLCQWXVFZCN-UHFFFAOYSA-N
M.W :	119.16	Pubchem ID :	422478
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	40.98
TPSA :	12.03 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-6.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.68
Log Po/w (XLOGP3) :	0.86
Log Po/w (WLOGP) :	0.61
Log Po/w (MLOGP) :	1.48
Log Po/w (SILICOS-IT) :	2.3
Consensus Log Po/w :	1.39

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.61
Solubility :	2.9 mg/ml ; 0.0243 mol/l
Class :	Very soluble
Log S (Ali) :	-0.7
Solubility :	24.0 mg/ml ; 0.201 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.95
Solubility :	0.134 mg/ml ; 0.00112 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:
Precautionary Statements:	P305+P351+P338	UN#:
Hazard Statements:	H227-H315-H319-H335	Packing Group:
GHS Pictogram:

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