(7S,9S)-9-Acetyl-6,7,9,11-tetrahydroxy-7,8,9,10-tetrahydrotetracene-5,12-dione

Introduction

CAS No. :	60660-75-5	MDL No. :	MFCD09952466
Formula :	C20H16O7	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZUFQFGSMHXKORU-YUNKPMOVSA-N
M.W :	368.34	Pubchem ID :	124720
Synonyms :

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.25
Num. rotatable bonds :	1
Num. H-bond acceptors :	7.0
Num. H-bond donors :	4.0
Molar Refractivity :	93.4
TPSA :	132.13 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.57
Log Po/w (XLOGP3) :	2.87
Log Po/w (WLOGP) :	0.85
Log Po/w (MLOGP) :	-0.4
Log Po/w (SILICOS-IT) :	2.53
Consensus Log Po/w :	1.48

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.19
Solubility :	0.0235 mg/ml ; 0.0000639 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.3
Solubility :	0.00183 mg/ml ; 0.00000496 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.09
Solubility :	0.0297 mg/ml ; 0.0000805 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.03

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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