(R)-5,8-Dihydroxy-2-(1-hydroxy-4-methylpent-3-en-1-yl)naphthalene-1,4-dione

Introduction

CAS No. :	517-89-5	MDL No. :	MFCD00075680
Formula :	C16H16O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NEZONWMXZKDMKF-SNVBAGLBSA-N
M.W :	288.30	Pubchem ID :	479503
Synonyms :	Isoarnebin 4;C.I. 75535;Tokyo Violet;NSC 252844	Chemical Name :	(R)-5,8-Dihydroxy-2-(1-hydroxy-4-methylpent-3-en-1-yl)naphthalene-1,4-dione

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	77.82
TPSA :	94.83 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.56
Log Po/w (XLOGP3) :	2.96
Log Po/w (WLOGP) :	2.12
Log Po/w (MLOGP) :	0.42
Log Po/w (SILICOS-IT) :	2.48
Consensus Log Po/w :	2.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.51
Solubility :	0.09 mg/ml ; 0.000312 mol/l
Class :	Soluble
Log S (Ali) :	-4.61
Solubility :	0.00701 mg/ml ; 0.0000243 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.62
Solubility :	0.688 mg/ml ; 0.00239 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	2.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.55

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P273-P301+P312+P330-P501	UN#:	N/A
Hazard Statements:	H302-H412	Packing Group:	N/A
GHS Pictogram:

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