1-(1-(Piperidin-4-yl)-1H-pyrazol-4-yl)anthracene-9,10-dione hydrochloride

Introduction

CAS No. :	2310262-11-2	MDL No. :	N/A
Formula :	C22H20ClN3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZIMLKZKPNALXKK-UHFFFAOYSA-N
M.W :	393.87	Pubchem ID :	146026197
Synonyms :	PDK4-IN-1 hydrochloride	Chemical Name :	1-(1-(Piperidin-4-yl)-1H-pyrazol-4-yl)anthracene-9,10-dione hydrochloride

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.23
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	113.03
TPSA :	63.99 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.63
Log Po/w (WLOGP) :	3.67
Log Po/w (MLOGP) :	2.03
Log Po/w (SILICOS-IT) :	3.69
Consensus Log Po/w :	2.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.89
Solubility :	0.00512 mg/ml ; 0.000013 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.66
Solubility :	0.00858 mg/ml ; 0.0000218 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.94
Solubility :	0.0000455 mg/ml ; 0.000000116 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.2

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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