(S)-5-benzyl-2-mesityl-2,5,6,8-tetrahydro-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium tetrafluoroborate

Introduction

CAS No. :	950842-73-6	MDL No. :	N/A
Formula :	C21H24BF4N3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ODDJKWKAKIPVMW-FYZYNONXSA-N
M.W :	421.24	Pubchem ID :	72707539
Synonyms :

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.33
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	110.28
TPSA :	30.93 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	6.49
Log Po/w (WLOGP) :	6.23
Log Po/w (MLOGP) :	4.09
Log Po/w (SILICOS-IT) :	3.83
Consensus Log Po/w :	4.13

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-6.76
Solubility :	0.0000729 mg/ml ; 0.000000173 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.94
Solubility :	0.0000489 mg/ml ; 0.000000116 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.13
Solubility :	0.000314 mg/ml ; 0.000000746 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.03

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P264-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P321-P363-P405-P501	UN#:	1759
Hazard Statements:	H314	Packing Group:	Ⅱ
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