(3aR,3'aR,8aS,8'aS)-2,2'-(1-Methylethylidene)bis[3a,8a-dihydro-8H-Indeno[1,2-d]oxazole

Introduction

CAS No. :	189623-45-8	MDL No. :	MFCD31707550
Formula :	C23H22N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RRHISRBSXBFRLC-VNTMZGSJSA-N
M.W :	358.43	Pubchem ID :	11222079
Synonyms :

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.39
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	111.76
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) :	-5.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.72
Log Po/w (XLOGP3) :	4.03
Log Po/w (WLOGP) :	2.79
Log Po/w (MLOGP) :	3.86
Log Po/w (SILICOS-IT) :	5.3
Consensus Log Po/w :	3.94

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.8
Solubility :	0.00571 mg/ml ; 0.0000159 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.64
Solubility :	0.00821 mg/ml ; 0.0000229 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.52
Solubility :	0.000108 mg/ml ; 0.000000301 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.8

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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