(S)-5-isopropyl-2-(perfluorophenyl)-2,5,6,8-tetrahydro-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium tetra

Introduction

CAS No. :	1431323-18-0	MDL No. :	MFCD32655222
Formula :	C14H13BF9N3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CUTKEDUAINFAJX-OGFXRTJISA-N
M.W :	421.06	Pubchem ID :	71698088
Synonyms :

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.43
Num. rotatable bonds :	2
Num. H-bond acceptors :	11.0
Num. H-bond donors :	0.0
Molar Refractivity :	80.3
TPSA :	30.93 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-5.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	5.27
Log Po/w (WLOGP) :	7.51
Log Po/w (MLOGP) :	4.67
Log Po/w (SILICOS-IT) :	3.55
Consensus Log Po/w :	4.2

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.93
Solubility :	0.000495 mg/ml ; 0.00000118 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.67
Solubility :	0.000901 mg/ml ; 0.00000214 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.26
Solubility :	0.023 mg/ml ; 0.0000546 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	4.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.63

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

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