(4R,5R)-2,2-Dimethyl-alpha,alpha,alpha',alpha'-tetraphenyldioxolane-4,5-dimethanol

Introduction

CAS No. :	93379-48-7	MDL No. :	MFCD00064467
Formula :	C31H30O4	Boiling Point :	-
Linear Structure Formula :	(CH3)2CO2(CH)2(C(OH)(C6H5)2)2	InChI Key :	OWVIRVJQDVCGQX-VSGBNLITSA-N
M.W :	466.57	Pubchem ID :	2725026
Synonyms :		Chemical Name :	(4R,5R)-2,2-Dimethyl-alpha,alpha,alpha',alpha'-tetraphenyldioxolane-4,5-dimethanol

Physicochemical Properties

Num. heavy atoms :	35
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.23
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	135.89
TPSA :	58.92 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) :	-5.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.2
Log Po/w (XLOGP3) :	5.21
Log Po/w (WLOGP) :	5.16
Log Po/w (MLOGP) :	3.95
Log Po/w (SILICOS-IT) :	5.6
Consensus Log Po/w :	4.82

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.13
Solubility :	0.000349 mg/ml ; 0.000000747 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.19
Solubility :	0.000298 mg/ml ; 0.000000638 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.37
Solubility :	0.000000201 mg/ml ; 0.0000000004 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.97

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

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