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[ CAS No. 82956-11-4 ] {[proInfo.proName]}

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Chemical Structure| 82956-11-4
Chemical Structure| 82956-11-4
Structure of 82956-11-4 * Storage: {[proInfo.prStorage]}

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Product Details of [ 82956-11-4 ]

CAS No. :82956-11-4 MDL No. :MFCD00941430
Formula : C21H25N5O8S2 Boiling Point : -
Linear Structure Formula :- InChI Key :SRXKIZXIRHMPFW-UHFFFAOYSA-N
M.W : 539.58 Pubchem ID :5311180
Synonyms :
FUT-175;Nafamostat (mesylate);Nafamastat;Coahibitor;Nafamostat mesilate
Chemical Name :6-Carbamimidoylnaphthalen-2-yl 4-guanidinobenzoate dimethanesulfonate

Calculated chemistry of [ 82956-11-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 36
Num. arom. heavy atoms : 16
Fraction Csp3 : 0.1
Num. rotatable bonds : 6
Num. H-bond acceptors : 10.0
Num. H-bond donors : 7.0
Molar Refractivity : 137.13
TPSA : 263.57 ?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) : -9.26 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.98
Log Po/w (XLOGP3) : 0.46
Log Po/w (WLOGP) : 3.63
Log Po/w (MLOGP) : 1.78
Log Po/w (SILICOS-IT) : 1.83
Consensus Log Po/w : 1.74

Druglikeness

Lipinski : 3.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 2.0
Bioavailability Score : 0.17

Water Solubility

Log S (ESOL) : -3.41
Solubility : 0.211 mg/ml ; 0.000391 mol/l
Class : Soluble
Log S (Ali) : -5.56
Solubility : 0.00147 mg/ml ; 0.00000273 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.76
Solubility : 0.000933 mg/ml ; 0.00000173 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 4.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.17

Safety of [ 82956-11-4 ]

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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