2-(12,14-Dioxo-11,12,14,15-tetrahydro-9H-9,10-[3,4]epipyrroloanthracen-13(10H)-yl)hexanoic acid

Introduction

CAS No. :	475100-30-2	MDL No. :	N/A
Formula :	C24H23NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WOHGJIWWPZOXPP-UHFFFAOYSA-N
M.W :	389.44	Pubchem ID :	4340082
Synonyms :		Chemical Name :	2-(12,14-Dioxo-11,12,14,15-tetrahydro-9H-9,10-[3,4]epipyrroloanthracen-13(10H)-yl)hexanoic acid

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.38
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	111.73
TPSA :	74.68 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.84
Log Po/w (XLOGP3) :	3.61
Log Po/w (WLOGP) :	3.14
Log Po/w (MLOGP) :	3.17
Log Po/w (SILICOS-IT) :	3.56
Consensus Log Po/w :	3.26

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.51
Solubility :	0.0122 mg/ml ; 0.0000313 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.87
Solubility :	0.00531 mg/ml ; 0.0000136 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.71
Solubility :	0.000752 mg/ml ; 0.00000193 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.09

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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