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

Introduction

CAS No. :	1360771-89-6	MDL No. :	N/A
Formula :	C21H18N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BDHSVQLSNIGJNC-BTYSMDAFSA-N
M.W :	330.38	Pubchem ID :	11859645
Synonyms :

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.33
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	102.4
TPSA :	43.18 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) :	-6.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.42
Log Po/w (XLOGP3) :	3.1
Log Po/w (WLOGP) :	2.16
Log Po/w (MLOGP) :	3.43
Log Po/w (SILICOS-IT) :	4.87
Consensus Log Po/w :	3.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.06
Solubility :	0.0285 mg/ml ; 0.0000862 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.67
Solubility :	0.0698 mg/ml ; 0.000211 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.12
Solubility :	0.00025 mg/ml ; 0.000000757 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	4.58

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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