25055-84-9 2-(3-Methyl-3H-diazirin-3-yl)ethyl 4-methylbenzenesulfonate

Introduction

CAS No. :	25055-84-9	MDL No. :	MFCD25961524
Formula :	C11H14N2O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MZQMGXQUJVZNBT-UHFFFAOYSA-N
M.W :	254.31	Pubchem ID :	14654049
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.45
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	69.44
TPSA :	76.47 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.72
Log Po/w (XLOGP3) :	2.08
Log Po/w (WLOGP) :	1.93
Log Po/w (MLOGP) :	2.16
Log Po/w (SILICOS-IT) :	1.82
Consensus Log Po/w :	2.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.66
Solubility :	0.559 mg/ml ; 0.0022 mol/l
Class :	Soluble
Log S (Ali) :	-3.32
Solubility :	0.123 mg/ml ; 0.000484 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.01
Solubility :	0.0249 mg/ml ; 0.0000979 mol/l
Class :	Moderately soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	4.1
Precautionary Statements:	P240-P210-P241-P264-P280-P302+P352-P370+P378-P337+P313-P305+P351+P338-P362+P364-P332+P313	UN#:	1325
Hazard Statements:	H315-H319-H228	Packing Group:	Ⅱ
GHS Pictogram:

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