63160-12-3 3-Phenyl-2-tosyl-1,2-oxaziridine

Introduction

CAS No. :	63160-12-3	MDL No. :	MFCD22199989
Formula :	C14H13NO3S	Boiling Point :	-
Linear Structure Formula :	CH3C6H4SO2(C6H5)CHNO	InChI Key :	SYTQRZCKINWJKR-UHFFFAOYSA-N
M.W :	275.32	Pubchem ID :	10967742
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.14
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	74.77
TPSA :	58.06 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.66
Log Po/w (XLOGP3) :	2.88
Log Po/w (WLOGP) :	3.01
Log Po/w (MLOGP) :	2.7
Log Po/w (SILICOS-IT) :	1.87
Consensus Log Po/w :	2.62

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.63
Solubility :	0.0644 mg/ml ; 0.000234 mol/l
Class :	Soluble
Log S (Ali) :	-3.76
Solubility :	0.048 mg/ml ; 0.000174 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.34
Solubility :	0.0125 mg/ml ; 0.0000453 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.36

Signal Word:	Danger	Class:	8
Precautionary Statements:	P264-P270-P280-P301+P312+P330-P305+P351+P338+P310-P501	UN#:	1759
Hazard Statements:	H302-H318	Packing Group:	Ⅲ
GHS Pictogram:

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