Ethyl 8-formyl-1,4-dioxaspiro[4.5]decane-8-carboxylate

Introduction

CAS No. :	1006686-08-3	MDL No. :	MFCD22989187
Formula :	C12H18O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MKIVRVCORBPIQI-UHFFFAOYSA-N
M.W :	242.27	Pubchem ID :	59030594
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	59.0
TPSA :	61.83 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.33 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.18
Log Po/w (XLOGP3) :	0.63
Log Po/w (WLOGP) :	1.05
Log Po/w (MLOGP) :	0.5
Log Po/w (SILICOS-IT) :	2.13
Consensus Log Po/w :	1.3

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.47
Solubility :	8.12 mg/ml ; 0.0335 mol/l
Class :	Very soluble
Log S (Ali) :	-1.5
Solubility :	7.6 mg/ml ; 0.0314 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.99
Solubility :	2.46 mg/ml ; 0.0102 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.12

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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