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[ CAS No. 372196-77-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 372196-77-5
Chemical Structure| 372196-77-5
Structure of 372196-77-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 372196-77-5 ]

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

Calculated chemistry of [ 372196-77-5 ]

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

Safety of [ 372196-77-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:
Same Skeleton Products
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[ 372196-77-5 ]

Chemical Structure| 372196-67-3

A874217[ 372196-67-3 ]

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

Reason: Free-salt