exo-Hexahydro-1H-4,7-methanoisoindole-1,3(2H)-dione

Introduction

CAS No. :	14805-29-9	MDL No. :	MFCD12964181
Formula :	C9H11NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RIVOBMOBWMOLDJ-RNGGSSJXSA-N
M.W :	165.19	Pubchem ID :	10749555
Synonyms :		Chemical Name :	exo-Hexahydro-1H-4,7-methanoisoindole-1,3(2H)-dione

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.78
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	46.15
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) :	-6.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.23
Log Po/w (XLOGP3) :	0.72
Log Po/w (WLOGP) :	-0.08
Log Po/w (MLOGP) :	1.3
Log Po/w (SILICOS-IT) :	1.06
Consensus Log Po/w :	0.85

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.32
Solubility :	7.95 mg/ml ; 0.0481 mol/l
Class :	Very soluble
Log S (Ali) :	-1.27
Solubility :	8.91 mg/ml ; 0.054 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.27
Solubility :	8.89 mg/ml ; 0.0538 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.43

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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