(S)-2-((Benzyloxy)methyl)oxirane

Introduction

CAS No. :	16495-13-9	MDL No. :	MFCD00054428
Formula :	C10H12O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QNYBOILAKBSWFG-SNVBAGLBSA-N
M.W :	164.20	Pubchem ID :	146296
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	45.88
TPSA :	21.76 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) :	-6.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.15
Log Po/w (XLOGP3) :	1.27
Log Po/w (WLOGP) :	1.45
Log Po/w (MLOGP) :	1.17
Log Po/w (SILICOS-IT) :	2.75
Consensus Log Po/w :	1.76

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.76
Solubility :	2.83 mg/ml ; 0.0172 mol/l
Class :	Very soluble
Log S (Ali) :	-1.33
Solubility :	7.75 mg/ml ; 0.0472 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.0
Solubility :	0.165 mg/ml ; 0.001 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.33

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

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