133745-75-2|N-Fluorobenzenesulfonimide

Introduction

CAS No. :	133745-75-2	MDL No. :	MFCD00144885
Formula :	C12H10FNO4S2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	RLKHFSNWQCZBDC-UHFFFAOYSA-N
M.W :	315.34	Pubchem ID :	588007
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	70.29
TPSA :	88.28 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.26
Log Po/w (XLOGP3) :	2.57
Log Po/w (WLOGP) :	4.53
Log Po/w (MLOGP) :	0.9
Log Po/w (SILICOS-IT) :	0.19
Consensus Log Po/w :	2.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.59
Solubility :	0.0803 mg/ml ; 0.000255 mol/l
Class :	Soluble
Log S (Ali) :	-4.07
Solubility :	0.0267 mg/ml ; 0.0000847 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.36
Solubility :	0.0137 mg/ml ; 0.0000435 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.97

Signal Word:	Warning	Class:
Precautionary Statements:	P501-P202-P201-P264-P280-P302+P352-P308+P313-P337+P313-P305+P351+P338-P362+P364-P332+P313-P405	UN#:
Hazard Statements:	H315-H319-H341	Packing Group:
GHS Pictogram:

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