rel-N1-(4-((2R,4R,6S)-4-(((4,5-Diphenyloxazol-2-yl)thio)methyl)-6-(4-(hydroxymethyl)phenyl)-1,3-diox

Introduction

CAS No. :	537049-40-4	MDL No. :	MFCD28144524
Formula :	C41H43N3O7S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BHUZLJOUHMBZQY-YXQOSMAKSA-N
M.W :	721.86	Pubchem ID :	6675804
Synonyms :		Chemical Name :	rel-N1-(4-((2R,4R,6S)-4-(((4,5-Diphenyloxazol-2-yl)thio)methyl)-6-(4-(hydroxymethyl)phenyl)-1,3-dioxan-2-yl)phenyl)-N8-hydroxyoctanediamide

Physicochemical Properties

Num. heavy atoms :	52
Num. arom. heavy atoms :	29
Fraction Csp3 :	0.29
Num. rotatable bonds :	18
Num. H-bond acceptors :	8.0
Num. H-bond donors :	4.0
Molar Refractivity :	200.37
TPSA :	168.45 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.1
Log Po/w (XLOGP3) :	6.34
Log Po/w (WLOGP) :	7.63
Log Po/w (MLOGP) :	3.48
Log Po/w (SILICOS-IT) :	7.22
Consensus Log Po/w :	5.95

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	2.0
Egan :	2.0
Muegge :	4.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-7.53
Solubility :	0.0000211 mg/ml ; 0.0000000292 mol/l
Class :	Poorly soluble
Log S (Ali) :	-9.67
Solubility :	0.000000155 mg/ml ; 0.0000000002 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-12.93
Solubility :	0.0000000001 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	6.46

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

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