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[ CAS No. 557-08-4 ] {[proInfo.proName]}

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Chemical Structure| 557-08-4
Chemical Structure| 557-08-4
Structure of 557-08-4 * Storage: {[proInfo.prStorage]}

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Product Details of [ 557-08-4 ]

CAS No. :557-08-4 MDL No. :MFCD00067246
Formula : C22H38O4Zn Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 431.94 Pubchem ID :-
Synonyms :
Zinc undecylenate;Zinc 10-undecenoate;Zinc diundec-10-enoate
Chemical Name :10-Undecenoic Acid Zinc

Calculated chemistry of [ 557-08-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 27
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.73
Num. rotatable bonds : 18
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 108.69
TPSA : 80.26 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -3.43 cm/s

Lipophilicity

Log Po/w (iLOGP) : -51.05
Log Po/w (XLOGP3) : 7.75
Log Po/w (WLOGP) : 4.08
Log Po/w (MLOGP) : 4.36
Log Po/w (SILICOS-IT) : 3.06
Consensus Log Po/w : -6.36

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 1.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -6.21
Solubility : 0.000265 mg/ml ; 0.000000613 mol/l
Class : Poorly soluble
Log S (Ali) : -9.28
Solubility : 0.000000227 mg/ml ; 0.0000000005 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -2.94
Solubility : 0.497 mg/ml ; 0.00115 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 3.13

Safety of [ 557-08-4 ]

Signal Word:Danger Class:9
Precautionary Statements:P501-P273-P260-P270-P264-P280-P391-P314-P337+P313-P305+P351+P338-P301+P312+P330 UN#:3077
Hazard Statements:H302-H319-H372-H410 Packing Group:
GHS Pictogram:
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