(R)-1,2,6,7,8,9-Hexahydro-1,6,6-trimethyl-phenanthro(1,2-b)furan-10,11-dione

Introduction

CAS No. :	35825-57-1	MDL No. :	MFCD07636810
Formula :	C19H20O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GVKKJJOMQCNPGB-JTQLQIEISA-N
M.W :	296.36	Pubchem ID :	160254
Synonyms :	Cryptotanshinon;Tanshinone c	Chemical Name :	(R)-1,2,6,7,8,9-Hexahydro-1,6,6-trimethyl-phenanthro(1,2-b)furan-10,11-dione

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.47
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	85.13
TPSA :	43.37 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.81
Log Po/w (XLOGP3) :	3.8
Log Po/w (WLOGP) :	3.44
Log Po/w (MLOGP) :	2.36
Log Po/w (SILICOS-IT) :	4.76
Consensus Log Po/w :	3.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.27
Solubility :	0.0158 mg/ml ; 0.0000533 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.41
Solubility :	0.0117 mg/ml ; 0.0000393 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.57
Solubility :	0.000807 mg/ml ; 0.00000272 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	2.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.11

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P273-P301+P310-P305+P351+P338	UN#:	2811
Hazard Statements:	H301-H410	Packing Group:	Ⅲ
GHS Pictogram:

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