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[ CAS No. 30931-67-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 30931-67-0
Chemical Structure| 30931-67-0
Structure of 30931-67-0 * Storage: {[proInfo.prStorage]}

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Product Details of [ 30931-67-0 ]

CAS No. :30931-67-0 MDL No. :MFCD00010404
Formula : C18H24N6O6S4 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 548.68 Pubchem ID :-
Synonyms :
Chemical Name :Ammonium 2,2'-(hydrazine-1,2-diylidene)bis(3-ethyl-2,3-dihydrobenzo[d]thiazole-6-sulfonate)

Calculated chemistry of [ 30931-67-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 34
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.22
Num. rotatable bonds : 5
Num. H-bond acceptors : 8.0
Num. H-bond donors : 2.0
Molar Refractivity : 130.88
TPSA : 222.22 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -12.16 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : -3.54
Log Po/w (WLOGP) : 4.9
Log Po/w (MLOGP) : -5.82
Log Po/w (SILICOS-IT) : 2.78
Consensus Log Po/w : -0.34

Druglikeness

Lipinski : 2.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 2.0
Bioavailability Score : 0.17

Water Solubility

Log S (ESOL) : -1.07
Solubility : 46.3 mg/ml ; 0.0845 mol/l
Class : Very soluble
Log S (Ali) : -0.54
Solubility : 157.0 mg/ml ; 0.286 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -4.6
Solubility : 0.0137 mg/ml ; 0.000025 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 4.27

Safety of [ 30931-67-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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