(2R,3S,4S)-3,4-Bis(benzyloxy)-2-((benzyloxy)methyl)tetrahydrothiophene

Introduction

CAS No. :	187590-77-8	MDL No. :	MFCD23704946
Formula :	C26H28O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IISDOLHHPNAZII-CYXNTTPDSA-N
M.W :	420.56	Pubchem ID :	10645810
Synonyms :

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.31
Num. rotatable bonds :	10
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	122.76
TPSA :	52.99 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.97
Log Po/w (XLOGP3) :	4.89
Log Po/w (WLOGP) :	5.03
Log Po/w (MLOGP) :	3.63
Log Po/w (SILICOS-IT) :	5.74
Consensus Log Po/w :	4.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.31
Solubility :	0.00205 mg/ml ; 0.00000487 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.74
Solubility :	0.000768 mg/ml ; 0.00000183 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.7
Solubility :	0.000000833 mg/ml ; 0.000000002 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.9

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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