cis-3a,4,7,7a-Tetrahydro-1H-isoindole-1,3(2H)-dione

Introduction

CAS No. :	1469-48-3	MDL No. :	MFCD00005880
Formula :	C8H9NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CIFFBTOJCKSRJY-OLQVQODUSA-N
M.W :	151.16	Pubchem ID :	92888
Synonyms :		Chemical Name :	cis-3a,4,7,7a-Tetrahydro-1H-isoindole-1,3(2H)-dione

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	42.98
TPSA :	46.17 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) :	-7.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.11
Log Po/w (XLOGP3) :	0.19
Log Po/w (WLOGP) :	-0.16
Log Po/w (MLOGP) :	0.89
Log Po/w (SILICOS-IT) :	0.83
Consensus Log Po/w :	0.57

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.9
Solubility :	19.2 mg/ml ; 0.127 mol/l
Class :	Very soluble
Log S (Ali) :	-0.72
Solubility :	28.9 mg/ml ; 0.191 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.98
Solubility :	15.8 mg/ml ; 0.105 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.74

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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