2,3,5-Tri-o-benzyl-1-o-(4-nitrobenzoyl)-D-arabinofuranose

Introduction

CAS No. :	52522-49-3	MDL No. :	MFCD00038477
Formula :	C33H31NO8	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VBDBDZHLJKDSSB-UFRUDBOASA-N
M.W :	569.60	Pubchem ID :	97076
Synonyms :

Physicochemical Properties

Num. heavy atoms :	42
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.24
Num. rotatable bonds :	14
Num. H-bond acceptors :	8.0
Num. H-bond donors :	0.0
Molar Refractivity :	155.88
TPSA :	109.04 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.32
Log Po/w (XLOGP3) :	5.63
Log Po/w (WLOGP) :	5.41
Log Po/w (MLOGP) :	2.81
Log Po/w (SILICOS-IT) :	3.67
Consensus Log Po/w :	4.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.42
Solubility :	0.000218 mg/ml ; 0.000000383 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.68
Solubility :	0.0000118 mg/ml ; 0.0000000207 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.52
Solubility :	0.000000171 mg/ml ; 0.0000000003 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	5.31

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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