113826-06-5 (2R)-(-)-Glycidyl tosylate

Introduction

CAS No. :	113826-06-5	MDL No. :	MFCD00010834
Formula :	C10H12O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NOQXXYIGRPAZJC-SECBINFHSA-N
M.W :	228.26	Pubchem ID :	154187
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	54.17
TPSA :	64.28 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.2
Log Po/w (XLOGP3) :	1.14
Log Po/w (WLOGP) :	2.18
Log Po/w (MLOGP) :	1.16
Log Po/w (SILICOS-IT) :	1.68
Consensus Log Po/w :	1.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.01
Solubility :	2.25 mg/ml ; 0.00988 mol/l
Class :	Soluble
Log S (Ali) :	-2.08
Solubility :	1.88 mg/ml ; 0.00824 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.92
Solubility :	0.273 mg/ml ; 0.00119 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.26

Signal Word:	Danger	Class:	9
Precautionary Statements:	P201-P273-P280-P302+P352-P305+P351+P338+P310-P308+P313	UN#:	3077
Hazard Statements:	H317-H318-H341-H350-H411	Packing Group:	Ⅲ
GHS Pictogram:

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