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[ CAS No. 344897-95-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.

Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
Chemical Structure| 344897-95-6
Chemical Structure| 344897-95-6
Structure of 344897-95-6 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 344897-95-6 ]

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Product Details of [ 344897-95-6 ]

CAS No. :344897-95-6 MDL No. :MFCD01151276
Formula : C22H15NO4S2 Boiling Point : -
Linear Structure Formula :- InChI Key :AEZGRQSLKVNPCI-UNOMPAQXSA-N
M.W : 421.49 Pubchem ID :5342077
Synonyms :

Calculated chemistry of [ 344897-95-6 ]

Physicochemical Properties

Num. heavy atoms : 29
Num. arom. heavy atoms : 17
Fraction Csp3 : 0.05
Num. rotatable bonds : 5
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 120.38
TPSA : 128.14 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.49 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.24
Log Po/w (XLOGP3) : 4.76
Log Po/w (WLOGP) : 4.4
Log Po/w (MLOGP) : 2.35
Log Po/w (SILICOS-IT) : 5.4
Consensus Log Po/w : 4.03

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -5.56
Solubility : 0.00117 mg/ml ; 0.00000278 mol/l
Class : Moderately soluble
Log S (Ali) : -7.18
Solubility : 0.0000277 mg/ml ; 0.0000000658 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -6.61
Solubility : 0.000103 mg/ml ; 0.000000243 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 2.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.75

Safety of [ 344897-95-6 ]

Signal Word:Danger Class:9
Precautionary Statements:P260-P264-P270-P273-P280-P301+P312+P330-P304+P312-P305+P351+P338-P314-P337+P313-P391-P501 UN#:3077
Hazard Statements:H302-H319-H332-H372-H400 Packing Group:
GHS Pictogram:
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