(R)-Oxiran-2-ylmethyl butyrate

Introduction

CAS No. :	60456-26-0	MDL No. :	MFCD00075120
Formula :	C7H12O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YLNSNVGRSIOCEU-ZCFIWIBFSA-N
M.W :	144.17	Pubchem ID :	2724536
Synonyms :		Chemical Name :	(R)-Oxiran-2-ylmethyl butyrate

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	36.02
TPSA :	38.83 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) :	-6.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.25
Log Po/w (XLOGP3) :	0.64
Log Po/w (WLOGP) :	0.73
Log Po/w (MLOGP) :	0.35
Log Po/w (SILICOS-IT) :	1.6
Consensus Log Po/w :	1.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.81
Solubility :	22.5 mg/ml ; 0.156 mol/l
Class :	Very soluble
Log S (Ali) :	-1.03
Solubility :	13.4 mg/ml ; 0.0932 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.21
Solubility :	8.93 mg/ml ; 0.0619 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.49

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P501-P261-P270-P202-P210-P201-P271-P264-P280-P370+P378-P308+P313-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330-P302+P352+P312-P304+P340+P312-P403+P235-P405	UN#:	N/A
Hazard Statements:	H302+H312+H332-H315-H319-H341-H227	Packing Group:	N/A
GHS Pictogram:

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