(4-(Bis(4-chlorophenyl)methyl)piperazin-1-yl)(5-methyl-4-nitroisoxazol-3-yl)methanone

Introduction

CAS No. :	1360705-96-9	MDL No. :	MFCD22666407
Formula :	C22H20Cl2N4O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VIBHJPDPEVVDTB-UHFFFAOYSA-N
M.W :	475.32	Pubchem ID :	49766530
Synonyms :	DPI10;CID 49766530;SML 0521;DPI compound 10	Chemical Name :	(4-(Bis(4-chlorophenyl)methyl)piperazin-1-yl)(5-methyl-4-nitroisoxazol-3-yl)methanone

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.27
Num. rotatable bonds :	6
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	130.22
TPSA :	95.4 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.67
Log Po/w (XLOGP3) :	4.65
Log Po/w (WLOGP) :	3.66
Log Po/w (MLOGP) :	2.61
Log Po/w (SILICOS-IT) :	2.51
Consensus Log Po/w :	3.42

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.71
Solubility :	0.000919 mg/ml ; 0.00000193 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.38
Solubility :	0.000198 mg/ml ; 0.000000417 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.9
Solubility :	0.00006 mg/ml ; 0.000000126 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.02

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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