(2R,2'R,3R,3'R)-3,3'-Di-tert-butyl-4,4'-bis(2,6-dimethoxyphenyl)-2,2',3,3'-tetrahydro-2,2'-bibenzo[d

Introduction

CAS No. :	1884680-48-1	MDL No. :	MFCD31707597
Formula :	C38H44O6P2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OXORIUANWLCHSQ-MNZXOXKBSA-N
M.W :	658.70	Pubchem ID :	138319716
Synonyms :

Physicochemical Properties

Num. heavy atoms :	46
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.37
Num. rotatable bonds :	9
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	192.23
TPSA :	82.56 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.52
Log Po/w (XLOGP3) :	7.68
Log Po/w (WLOGP) :	9.0
Log Po/w (MLOGP) :	4.78
Log Po/w (SILICOS-IT) :	10.26
Consensus Log Po/w :	7.45

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-8.55
Solubility :	0.00000184 mg/ml ; 0.0000000028 mol/l
Class :	Poorly soluble
Log S (Ali) :	-9.25
Solubility :	0.000000367 mg/ml ; 0.0000000006 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-12.28
Solubility :	0.0000000003 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	7.11

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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