1,3-Di-Boc-2-(trifluoromethylsulfonyl)guanidine

Introduction

CAS No. :	207857-15-6	MDL No. :	MFCD02683528
Formula :	C12H20F3N3O6S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GOQZIPJCBUYLIR-UHFFFAOYSA-N
M.W :	391.36	Pubchem ID :	3694570
Synonyms :

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	10
Num. H-bond acceptors :	10.0
Num. H-bond donors :	2.0
Molar Refractivity :	81.67
TPSA :	131.54 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.82
Log Po/w (XLOGP3) :	3.87
Log Po/w (WLOGP) :	4.58
Log Po/w (MLOGP) :	0.69
Log Po/w (SILICOS-IT) :	0.45
Consensus Log Po/w :	2.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.04
Solubility :	0.0353 mg/ml ; 0.0000902 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.33
Solubility :	0.000183 mg/ml ; 0.000000468 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-2.62
Solubility :	0.945 mg/ml ; 0.00242 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.84

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine