((4S,5S)-2,2-dimethyl-1,3-dioxolane-4,5-diyl)bis(diphenylmethanol)

Introduction

CAS No. :	93379-49-8	MDL No. :	MFCD00010079
Formula :	C31H30O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OWVIRVJQDVCGQX-NSOVKSMOSA-N
M.W :	466.57	Pubchem ID :	9852051
Synonyms :		Chemical Name :	((4S,5S)-2,2-dimethyl-1,3-dioxolane-4,5-diyl)bis(diphenylmethanol)

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) :	3.88
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 :	4.76

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:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H317-H319	Packing Group:	N/A
GHS Pictogram:

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