(5aS,10bR)-2-Mesityl-4,5a,6,10b-tetrahydro-2H-indeno[2,1-b][1,2,4]triazolo[4,3-d][1,4]oxazin-11-ium

Introduction

CAS No. :	1061311-82-7	MDL No. :	MFCD30489133
Formula :	C21H22BF4N3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SWQQKCHLASULCF-OZYANKIXSA-N
M.W :	419.22	Pubchem ID :	54589441
Synonyms :

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.33
Num. rotatable bonds :	1
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	108.32
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) :	-4.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	6.3
Log Po/w (WLOGP) :	5.96
Log Po/w (MLOGP) :	4.09
Log Po/w (SILICOS-IT) :	3.45
Consensus Log Po/w :	3.96

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 :	0.0000726 mg/ml ; 0.000000173 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.74
Solubility :	0.0000766 mg/ml ; 0.000000183 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.76
Solubility :	0.00072 mg/ml ; 0.00000172 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.26

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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