1,6,6-Trimethyl-6,7,8,9-tetrahydrophenanthro[1,2-b]furan-10,11-dione

Introduction

CAS No. :	568-72-9	MDL No. :	MFCD00238692
Formula :	C19H18O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HYXITZLLTYIPOF-UHFFFAOYSA-N
M.W :	294.34	Pubchem ID :	164676
Synonyms :	Dan Shen ketone;NSC 686518;TSA;NSC 686519;Tanshinone B	Chemical Name :	1,6,6-Trimethyl-6,7,8,9-tetrahydrophenanthro[1,2-b]furan-10,11-dione

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.37
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	84.7
TPSA :	47.28 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.79
Log Po/w (XLOGP3) :	4.33
Log Po/w (WLOGP) :	4.25
Log Po/w (MLOGP) :	2.24
Log Po/w (SILICOS-IT) :	5.37
Consensus Log Po/w :	3.8

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.76
Solubility :	0.00508 mg/ml ; 0.0000173 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.04
Solubility :	0.0027 mg/ml ; 0.00000918 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.71
Solubility :	0.0000577 mg/ml ; 0.000000196 mol/l
Class :	Poorly soluble

Medicinal Chemistry

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

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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