25637-18-7 4-Iodotetrahydro-2H-pyran

Introduction

CAS No. :	25637-18-7	MDL No. :	MFCD06797467
Formula :	C5H9IO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JTRNQTFTRDPITG-UHFFFAOYSA-N
M.W :	212.03	Pubchem ID :	2795506
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
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 :	38.08
TPSA :	9.23 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.92
Log Po/w (XLOGP3) :	1.57
Log Po/w (WLOGP) :	1.6
Log Po/w (MLOGP) :	1.49
Log Po/w (SILICOS-IT) :	2.5
Consensus Log Po/w :	1.82

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.14
Solubility :	1.52 mg/ml ; 0.00718 mol/l
Class :	Soluble
Log S (Ali) :	-1.37
Solubility :	8.96 mg/ml ; 0.0422 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.74
Solubility :	3.9 mg/ml ; 0.0184 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.97

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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