(6aS,11bR)-6,6a,7,11b-Tetrahydroindeno[2,1-c]chromene-3,4,6a,9,10-pentaol

Introduction

CAS No. :	517-28-2	MDL No. :	MFCD00078111
Formula :	C16H14O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	302.28	Pubchem ID :	-
Synonyms :	Natural Black 1;Haematoxylin;Hydroxybrazilin	Chemical Name :	(6aS,11bR)-6,6a,7,11b-Tetrahydroindeno[2,1-c]chromene-3,4,6a,9,10-pentaol

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.25
Num. rotatable bonds :	0
Num. H-bond acceptors :	6.0
Num. H-bond donors :	5.0
Molar Refractivity :	77.22
TPSA :	110.38 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.69
Log Po/w (XLOGP3) :	1.19
Log Po/w (WLOGP) :	1.32
Log Po/w (MLOGP) :	0.49
Log Po/w (SILICOS-IT) :	1.37
Consensus Log Po/w :	1.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.87
Solubility :	0.41 mg/ml ; 0.00136 mol/l
Class :	Soluble
Log S (Ali) :	-3.1
Solubility :	0.238 mg/ml ; 0.000787 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.63
Solubility :	0.71 mg/ml ; 0.00235 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.74

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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