(S)-Oxiran-2-ylmethyl 3-nitrobenzenesulfonate

Introduction

CAS No. :	115314-14-2	MDL No. :	MFCD00064582
Formula :	C9H9NO6S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AIHIHVZYAAMDPM-QMMMGPOBSA-N
M.W :	259.24	Pubchem ID :	146490
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	5
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	58.03
TPSA :	110.1 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) :	-7.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.74
Log Po/w (XLOGP3) :	0.73
Log Po/w (WLOGP) :	1.78
Log Po/w (MLOGP) :	-0.12
Log Po/w (SILICOS-IT) :	-0.92
Consensus Log Po/w :	0.64

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.84
Solubility :	3.76 mg/ml ; 0.0145 mol/l
Class :	Very soluble
Log S (Ali) :	-2.62
Solubility :	0.621 mg/ml ; 0.00239 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.91
Solubility :	3.17 mg/ml ; 0.0122 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	4.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.49

Signal Word:	Danger	Class:	4.1
Precautionary Statements:	P210-P201-P264-P280-P370+P378-P308+P313	UN#:	1325
Hazard Statements:	H315-H319-H341-H228	Packing Group:	Ⅱ
GHS Pictogram:

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