2,6-Bis((3aR,8aS)-8,8a-dihydro-3aH-indeno[1,2-d]oxazol-2-yl)pyridine

Introduction

CAS No. :	357209-32-6	MDL No. :	MFCD09265074
Formula :	C25H19N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BZSJUFJXCHHRHW-MYDTUXCISA-N
M.W :	393.44	Pubchem ID :	12170741
Synonyms :

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.24
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	120.04
TPSA :	56.07 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.42
Log Po/w (XLOGP3) :	4.18
Log Po/w (WLOGP) :	2.56
Log Po/w (MLOGP) :	3.76
Log Po/w (SILICOS-IT) :	5.42
Consensus Log Po/w :	3.87

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.22
Solubility :	0.00235 mg/ml ; 0.00000596 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.07
Solubility :	0.00338 mg/ml ; 0.00000859 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.82
Solubility :	0.00000602 mg/ml ; 0.0000000153 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.76

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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