2,2-Dimethyl-3,4-dihydro-2H-benzo[h]chromene-5,6-dione

Introduction

CAS No. :	4707-32-8	MDL No. :	MFCD01712233
Formula :	C15H14O3	Boiling Point :	-
Linear Structure Formula :	(C13H8O)O2(CH3)2	InChI Key :	QZPQTZZNNJUOLS-UHFFFAOYSA-N
M.W :	242.27	Pubchem ID :	3885
Synonyms :	ARQ-501;NSC-26326;SL 11001;NSC 629749;Beta-Lapachone	Chemical Name :	2,2-Dimethyl-3,4-dihydro-2H-benzo[h]chromene-5,6-dione

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	67.86
TPSA :	43.37 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) :	-6.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.23
Log Po/w (XLOGP3) :	2.2
Log Po/w (WLOGP) :	2.75
Log Po/w (MLOGP) :	1.4
Log Po/w (SILICOS-IT) :	3.53
Consensus Log Po/w :	2.42

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.97
Solubility :	0.257 mg/ml ; 0.00106 mol/l
Class :	Soluble
Log S (Ali) :	-2.74
Solubility :	0.436 mg/ml ; 0.0018 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.59
Solubility :	0.00617 mg/ml ; 0.0000255 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	2.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.24

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

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