(3aR,3'aR,8aS,8'aS)-2,2'-Cyclopentylidenebis[3a,8a-dihydr o-8H-indeno[1,2-d]oxazole]

Introduction

CAS No. :	2005443-90-1	MDL No. :	N/A
Formula :	C25H24N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IUZHBHBWSAWDRX-FNAHDJPLSA-N
M.W :	384.47	Pubchem ID :	100949126
Synonyms :

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.44
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	119.26
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) :	-5.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.78
Log Po/w (XLOGP3) :	4.52
Log Po/w (WLOGP) :	3.33
Log Po/w (MLOGP) :	4.28
Log Po/w (SILICOS-IT) :	5.85
Consensus Log Po/w :	4.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.25
Solubility :	0.00218 mg/ml ; 0.00000568 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.15
Solubility :	0.00273 mg/ml ; 0.00000711 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.05
Solubility :	0.0000339 mg/ml ; 0.0000000881 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.94

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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