(3AS,3a'S,8aR,8a'R)-2,2'-(cyclohexane-1,1-diyl)bis(3a,8a-dihydro-8H-indeno[1,2-d]oxazole)

Introduction

CAS No. :	182122-13-0	MDL No. :	MFCD32201207
Formula :	C26H26N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RPTWHOHESXOONM-LUKWVAJMSA-N
M.W :	398.50	Pubchem ID :	101123340
Synonyms :

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.46
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	124.07
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) :	-5.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.0
Log Po/w (XLOGP3) :	5.07
Log Po/w (WLOGP) :	3.72
Log Po/w (MLOGP) :	4.48
Log Po/w (SILICOS-IT) :	6.08
Consensus Log Po/w :	4.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.67
Solubility :	0.000854 mg/ml ; 0.00000214 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.72
Solubility :	0.000761 mg/ml ; 0.00000191 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.32
Solubility :	0.000019 mg/ml ; 0.0000000476 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	5.06

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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