(5aR,10bS)-2-(Perfluorophenyl)-4,5a,6,10b-tetrahydro-2H-indeno[2,1-b][1,2,4]triazolo[4,3-d][1,4]oxaz

Introduction

CAS No. :	872143-57-2	MDL No. :	MFCD08457666
Formula :	C18H11BF9N3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CPCMDOOTVHDRTM-CVJFODCESA-N
M.W :	467.10	Pubchem ID :	11547236
Synonyms :

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.22
Num. rotatable bonds :	1
Num. H-bond acceptors :	11.0
Num. H-bond donors :	0.0
Molar Refractivity :	93.21
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) :	-5.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	5.71
Log Po/w (WLOGP) :	7.83
Log Po/w (MLOGP) :	5.32
Log Po/w (SILICOS-IT) :	3.98
Consensus Log Po/w :	4.57

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.66
Solubility :	0.000102 mg/ml ; 0.000000219 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.13
Solubility :	0.000349 mg/ml ; 0.000000748 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.97
Solubility :	0.000505 mg/ml ; 0.00000108 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	4.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.96

Signal Word:	Danger	Class:	9
Precautionary Statements:	P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P310-P330-P362+P364-P403+P233-P501	UN#:	3077
Hazard Statements:	H302-H315-H318-H335-H410	Packing Group:	Ⅲ
GHS Pictogram:

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