2-Hydroxy-3-(3-methylbut-2-en-1-yl)naphthalene-1,4-dione

Introduction

CAS No. :	84-79-7	MDL No. :	MFCD00001679
Formula :	C15H14O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CWPGNVFCJOPXFB-UHFFFAOYSA-N
M.W :	242.27	Pubchem ID :	3884
Synonyms :	C.I. 75490;Tecomin;NSC 629756;NSC 11905;Greenhartin;Bethabarra wood;CI75490	Chemical Name :	2-Hydroxy-3-(3-methylbut-2-en-1-yl)naphthalene-1,4-dione

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	69.38
TPSA :	54.37 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.36
Log Po/w (XLOGP3) :	2.84
Log Po/w (WLOGP) :	3.23
Log Po/w (MLOGP) :	1.32
Log Po/w (SILICOS-IT) :	3.32
Consensus Log Po/w :	2.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.25
Solubility :	0.138 mg/ml ; 0.000568 mol/l
Class :	Soluble
Log S (Ali) :	-3.64
Solubility :	0.0555 mg/ml ; 0.000229 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.96
Solubility :	0.0269 mg/ml ; 0.000111 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.92

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302+H312+H332-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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