(5aR,10bS)-2-Phenyl-4,5a,6,10b-tetrahydro-2H-indeno[2,1-b][1,2,4]triazolo[4,3-d][1,4]oxazin-11-ium t

Introduction

CAS No. :	925706-36-1	MDL No. :	MFCD30489136
Formula :	C18H16BF4N3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WHAPHEJUSIRKAF-CLRXKPRGSA-N
M.W :	377.14	Pubchem ID :	53348437
Synonyms :

Physicochemical Properties

Num. heavy atoms :	27
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 :	93.42
TPSA :	30.93 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	5.2
Log Po/w (WLOGP) :	5.03
Log Po/w (MLOGP) :	3.43
Log Po/w (SILICOS-IT) :	1.95
Consensus Log Po/w :	3.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.85
Solubility :	0.000528 mg/ml ; 0.0000014 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.6
Solubility :	0.000954 mg/ml ; 0.00000253 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.62
Solubility :	0.00896 mg/ml ; 0.0000238 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.89

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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