3143-02-0|3-Methyl-3-oxetanemethanol

Introduction

CAS No. :	3143-02-0	MDL No. :	MFCD00010273
Formula :	C5H10O2	Boiling Point :	No data available
Linear Structure Formula :	OC3H4(CH3)(CH2OH)	InChI Key :	NLQMSBJFLQPLIJ-UHFFFAOYSA-N
M.W :	102.13	Pubchem ID :	137837
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
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 :	26.02
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) :	-7.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.42
Log Po/w (XLOGP3) :	-0.18
Log Po/w (WLOGP) :	0.02
Log Po/w (MLOGP) :	-0.16
Log Po/w (SILICOS-IT) :	1.1
Consensus Log Po/w :	0.44

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.29
Solubility :	51.9 mg/ml ; 0.508 mol/l
Class :	Very soluble
Log S (Ali) :	0.02
Solubility :	106.0 mg/ml ; 1.04 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.58
Solubility :	26.8 mg/ml ; 0.262 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:
Precautionary Statements:	P280	UN#:
Hazard Statements:	H302-H317	Packing Group:
GHS Pictogram:

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