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

Introduction

CAS No. :	3647-74-3	MDL No. :	MFCD08704199
Formula :	C9H9NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GPIUUMROPXDNRH-UHFFFAOYSA-N
M.W :	163.17	Pubchem ID :	97723
Synonyms :		Chemical Name :	3a,4,7,7a-Tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.56
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	45.68
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) :	-7.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.13
Log Po/w (XLOGP3) :	0.09
Log Po/w (WLOGP) :	-0.3
Log Po/w (MLOGP) :	1.21
Log Po/w (SILICOS-IT) :	0.65
Consensus Log Po/w :	0.56

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.91
Solubility :	20.1 mg/ml ; 0.123 mol/l
Class :	Very soluble
Log S (Ali) :	-0.61
Solubility :	39.7 mg/ml ; 0.243 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.8
Solubility :	25.9 mg/ml ; 0.159 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.32

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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