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[ CAS No. 1603-02-7 ] {[proInfo.proName]}

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Chemical Structure| 1603-02-7
Chemical Structure| 1603-02-7
Structure of 1603-02-7 * Storage: {[proInfo.prStorage]}

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Product Details of [ 1603-02-7 ]

CAS No. :1603-02-7 MDL No. :MFCD00039040
Formula : C4H7N5O4S Boiling Point : -
Linear Structure Formula :- InChI Key :DJUGBKWOBAOTFA-UHFFFAOYSA-N
M.W : 221.19 Pubchem ID :74142
Synonyms :

Calculated chemistry of [ 1603-02-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 6.0
Num. H-bond donors : 4.0
Molar Refractivity : 47.47
TPSA : 175.82 ?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) : -8.92 cm/s

Lipophilicity

Log Po/w (iLOGP) : -0.81
Log Po/w (XLOGP3) : -1.79
Log Po/w (WLOGP) : -0.49
Log Po/w (MLOGP) : -2.52
Log Po/w (SILICOS-IT) : -2.83
Consensus Log Po/w : -1.69

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 2.0
Bioavailability Score : 0.11

Water Solubility

Log S (ESOL) : -0.27
Solubility : 119.0 mg/ml ; 0.538 mol/l
Class : Very soluble
Log S (Ali) : -1.39
Solubility : 9.1 mg/ml ; 0.0411 mol/l
Class : Very soluble
Log S (SILICOS-IT) : 0.33
Solubility : 467.0 mg/ml ; 2.11 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.81

Safety of [ 1603-02-7 ]

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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