(5aR,10bS)-2-(2,4,6-Trichlorophenyl)-4,5a,6,10b-tetrahydroindeno[2,1-b][1,2,4]triazolo[4,3-d][1,4]ox

Introduction

CAS No. :	1252006-72-6	MDL No. :	MFCD28053579
Formula :	C18H13BCl3F4N3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	480.48	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.22
Num. rotatable bonds :	1
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	108.45
TPSA :	30.93 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	7.09
Log Po/w (WLOGP) :	6.99
Log Po/w (MLOGP) :	4.89
Log Po/w (SILICOS-IT) :	3.81
Consensus Log Po/w :	4.56

Druglikeness

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

Water Solubility

Log S (ESOL) :	-7.64
Solubility :	0.000011 mg/ml ; 0.000000023 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.56
Solubility :	0.0000133 mg/ml ; 0.0000000277 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.41
Solubility :	0.000189 mg/ml ; 0.000000393 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.94

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:

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