3-Isopropyloxetan-3-ol

Introduction

CAS No. :	1408291-62-2	MDL No. :	MFCD22690227
Formula :	C6H12O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HLOJLRDIFJLMLG-UHFFFAOYSA-N
M.W :	116.16	Pubchem ID :	58222505
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	31.13
TPSA :	29.46 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) :	-6.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.65
Log Po/w (XLOGP3) :	0.38
Log Po/w (WLOGP) :	0.4
Log Po/w (MLOGP) :	0.21
Log Po/w (SILICOS-IT) :	1.21
Consensus Log Po/w :	0.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.73
Solubility :	21.5 mg/ml ; 0.185 mol/l
Class :	Very soluble
Log S (Ali) :	-0.56
Solubility :	31.7 mg/ml ; 0.273 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.63
Solubility :	27.0 mg/ml ; 0.233 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.19

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P210-P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P370+P378-P403+P233-P403+P235-P405-P501	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335-H227	Packing Group:	N/A
GHS Pictogram:

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