exo-3,6-Epoxy-1,2,3,6-tetrahydrophthalic Anhydride

Introduction

CAS No. :	6118-51-0	MDL No. :	MFCD00151506
Formula :	C8H6O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	166.13	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	0
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	36.32
TPSA :	52.6 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) :	-7.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.03
Log Po/w (XLOGP3) :	-0.47
Log Po/w (WLOGP) :	-0.36
Log Po/w (MLOGP) :	0.44
Log Po/w (SILICOS-IT) :	0.39
Consensus Log Po/w :	0.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.57
Solubility :	44.3 mg/ml ; 0.267 mol/l
Class :	Very soluble
Log S (Ali) :	-0.17
Solubility :	113.0 mg/ml ; 0.679 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.05
Solubility :	186.0 mg/ml ; 1.12 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.78

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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