1363381-15-0 6-Iodo-2-oxaspiro[3.3]heptane

Introduction

CAS No. :	1363381-15-0	MDL No. :	MFCD22419348
Formula :	C6H9IO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AKUIJMJEPKXSAA-UHFFFAOYSA-N
M.W :	224.04	Pubchem ID :	72207332
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	40.52
TPSA :	9.23 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) :	-6.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.96
Log Po/w (XLOGP3) :	1.46
Log Po/w (WLOGP) :	1.6
Log Po/w (MLOGP) :	1.83
Log Po/w (SILICOS-IT) :	2.71
Consensus Log Po/w :	1.91

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.15
Solubility :	1.59 mg/ml ; 0.0071 mol/l
Class :	Soluble
Log S (Ali) :	-1.26
Solubility :	12.3 mg/ml ; 0.0549 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.0
Solubility :	2.26 mg/ml ; 0.0101 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.74

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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