2,5-Dihydroxy-3-undecylcyclohexa-2,5-diene-1,4-dione

Introduction

CAS No. :	550-24-3	MDL No. :	MFCD00016369
Formula :	C17H26O4	Boiling Point :	-
Linear Structure Formula :	C6H(OH)2O2(CH2)10CH3	InChI Key :	IRSFLDGTOHBADP-UHFFFAOYSA-N
M.W :	294.39	Pubchem ID :	3218
Synonyms :	Emberine;NSC 91874;Embelic acid	Chemical Name :	2,5-Dihydroxy-3-undecylcyclohexa-2,5-diene-1,4-dione

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.65
Num. rotatable bonds :	10
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	84.31
TPSA :	74.6 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.29
Log Po/w (XLOGP3) :	5.42
Log Po/w (WLOGP) :	4.31
Log Po/w (MLOGP) :	1.21
Log Po/w (SILICOS-IT) :	4.15
Consensus Log Po/w :	3.68

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-4.42
Solubility :	0.0112 mg/ml ; 0.000038 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.74
Solubility :	0.0000533 mg/ml ; 0.000000181 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-4.32
Solubility :	0.014 mg/ml ; 0.0000475 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.66

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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