(1R)-1-((4R,4aR,8aS)-2,6-Bis(3,4-dimethylphenyl)tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl)ethan

Introduction

CAS No. :	135861-56-2	MDL No. :	MFCD09038711
Formula :	C24H30O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YWEWWNPYDDHZDI-JJKKTNRVSA-N
M.W :	414.49	Pubchem ID :	18666587
Synonyms :

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.5
Num. rotatable bonds :	4
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	111.84
TPSA :	77.38 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.24
Log Po/w (XLOGP3) :	2.79
Log Po/w (WLOGP) :	2.52
Log Po/w (MLOGP) :	2.31
Log Po/w (SILICOS-IT) :	3.89
Consensus Log Po/w :	2.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.2
Solubility :	0.0262 mg/ml ; 0.0000632 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.07
Solubility :	0.0352 mg/ml ; 0.0000848 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.14
Solubility :	0.00297 mg/ml ; 0.00000716 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	5.2

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P280-P301+P312-P305+P351+P338-P337+P313	UN#:	N/A
Hazard Statements:	H302-H319	Packing Group:	N/A
GHS Pictogram:

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