4-((3-(4-Cyclohexylpiperazin-1-yl)-6-oxo-6H-anthra[1,9-cd]isoxazol-5-yl)amino)benzoic acid

Introduction

CAS No. :	892242-64-7	MDL No. :	MFCD14718813
Formula :	C31H30N4O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MMUWXZUTOXDAGI-UHFFFAOYSA-N
M.W :	522.59	Pubchem ID :	3666186
Synonyms :

Physicochemical Properties

Num. heavy atoms :	39
Num. arom. heavy atoms :	21
Fraction Csp3 :	0.32
Num. rotatable bonds :	5
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	157.56
TPSA :	98.91 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.13
Log Po/w (XLOGP3) :	3.41
Log Po/w (WLOGP) :	5.17
Log Po/w (MLOGP) :	2.1
Log Po/w (SILICOS-IT) :	4.26
Consensus Log Po/w :	3.82

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.3
Solubility :	0.00264 mg/ml ; 0.00000505 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.17
Solubility :	0.00356 mg/ml ; 0.00000681 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.55
Solubility :	0.00000148 mg/ml ; 0.0000000028 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	2.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	5.04

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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