1,6-Dimethylphenanthro[1,2-b]furan-10,11-dione

Introduction

CAS No. :	568-73-0	MDL No. :	MFCD00210563
Formula :	C18H12O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AIGAZQPHXLWMOJ-UHFFFAOYSA-N
M.W :	276.29	Pubchem ID :	114917
Synonyms :	Tanshinone A	Chemical Name :	1,6-Dimethylphenanthro[1,2-b]furan-10,11-dione

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.11
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	80.24
TPSA :	47.28 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 :	Yes
Log Kp (skin permeation) :	-5.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.44
Log Po/w (XLOGP3) :	3.69
Log Po/w (WLOGP) :	4.1
Log Po/w (MLOGP) :	1.82
Log Po/w (SILICOS-IT) :	4.95
Consensus Log Po/w :	3.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.41
Solubility :	0.0108 mg/ml ; 0.0000392 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.37
Solubility :	0.0117 mg/ml ; 0.0000423 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.91
Solubility :	0.0000344 mg/ml ; 0.000000124 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	2.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.28

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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