(2R,3R,4S,5R)-6-Oxohexane-1,2,3,4,5-pentayl pentaacetate

Introduction

CAS No. :	3891-59-6	MDL No. :	MFCD09996912
Formula :	C16H22O11	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UAOKXEHOENRFMP-ZJIFWQFVSA-N
M.W :	390.34	Pubchem ID :	92972
Synonyms :

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.62
Num. rotatable bonds :	15
Num. H-bond acceptors :	11.0
Num. H-bond donors :	0.0
Molar Refractivity :	85.65
TPSA :	148.57 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.76
Log Po/w (XLOGP3) :	0.63
Log Po/w (WLOGP) :	-0.52
Log Po/w (MLOGP) :	-0.29
Log Po/w (SILICOS-IT) :	1.21
Consensus Log Po/w :	0.76

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.67
Solubility :	8.4 mg/ml ; 0.0215 mol/l
Class :	Very soluble
Log S (Ali) :	-3.32
Solubility :	0.185 mg/ml ; 0.000473 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.74
Solubility :	70.9 mg/ml ; 0.182 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.38

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

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