6,7-Dihydro-5H-indeno[5,6-d][1,3]dioxol-5-one

Introduction

CAS No. :	6412-87-9	MDL No. :	MFCD01925052
Formula :	C10H8O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LKLNTTMWFRNYLE-UHFFFAOYSA-N
M.W :	176.17	Pubchem ID :	248351
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	45.55
TPSA :	35.53 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.95
Log Po/w (XLOGP3) :	1.48
Log Po/w (WLOGP) :	1.54
Log Po/w (MLOGP) :	1.14
Log Po/w (SILICOS-IT) :	2.73
Consensus Log Po/w :	1.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.21
Solubility :	1.1 mg/ml ; 0.00622 mol/l
Class :	Soluble
Log S (Ali) :	-1.83
Solubility :	2.59 mg/ml ; 0.0147 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.87
Solubility :	0.24 mg/ml ; 0.00136 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.07

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

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