N'-((6-Bromoimidazo[1,2-a]pyridin-3-yl)methylene)-N,2-dimethyl-5-nitrobenzenesulfonohydrazide hydroc

Introduction

CAS No. :	372196-77-5	MDL No. :	MFCD12546130
Formula :	C16H15BrClN5O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	488.74	Pubchem ID :	-
Synonyms :	PIK-75;PIK-75 (hydrochloride);PIK-75 hydrochloride	Chemical Name :	N'-((6-Bromoimidazo[1,2-a]pyridin-3-yl)methylene)-N,2-dimethyl-5-nitrobenzenesulfonohydrazide hydrochloride

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.12
Num. rotatable bonds :	5
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	112.61
TPSA :	121.24 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-6.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.56
Log Po/w (WLOGP) :	4.85
Log Po/w (MLOGP) :	1.32
Log Po/w (SILICOS-IT) :	-0.21
Consensus Log Po/w :	2.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.81
Solubility :	0.000758 mg/ml ; 0.00000155 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.83
Solubility :	0.0000724 mg/ml ; 0.000000148 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-4.84
Solubility :	0.00711 mg/ml ; 0.0000146 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.3

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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