(R)-Oxiran-2-ylmethanol

Introduction

CAS No. :	57044-25-4	MDL No. :	MFCD00074873
Formula :	C3H6O2	Boiling Point :	-
Linear Structure Formula :	OHCH2CHCH2O	InChI Key :	CTKINSOISVBQLD-GSVOUGTGSA-N
M.W :	74.08	Pubchem ID :	5460455
Synonyms :

Physicochemical Properties

Num. heavy atoms :	5
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 :	16.67
TPSA :	32.76 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) :	-7.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.0
Log Po/w (XLOGP3) :	-0.95
Log Po/w (WLOGP) :	-0.62
Log Po/w (MLOGP) :	-1.03
Log Po/w (SILICOS-IT) :	0.76
Consensus Log Po/w :	-0.17

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.37
Solubility :	172.0 mg/ml ; 2.32 mol/l
Class :	Highly soluble
Log S (Ali) :	0.75
Solubility :	413.0 mg/ml ; 5.58 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.36
Solubility :	171.0 mg/ml ; 2.31 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.68

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P501-P260-P270-P202-P210-P201-P271-P264-P280-P370+P378-P337+P313-P305+P351+P338-P308+P311-P362+P364-P332+P313-P301+P312+P330-P302+P352+P312-P304+P340+P311-P403+P233-P403+P235-P405	UN#:	2810
Hazard Statements:	H331-H302+H312-H315-H319-H361-H370-H373-H341-H350-H335-H227	Packing Group:	Ⅱ
GHS Pictogram:

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