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[ CAS No. 127-69-5 ] {[proInfo.proName]}

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Chemical Structure| 127-69-5
Chemical Structure| 127-69-5
Structure of 127-69-5 * Storage: {[proInfo.prStorage]}

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Product Details of [ 127-69-5 ]

CAS No. :127-69-5 MDL No. :MFCD00003150
Formula : C11H13N3O3S Boiling Point : -
Linear Structure Formula :- InChI Key :NHUHCSRWZMLRLA-UHFFFAOYSA-N
M.W : 267.30 Pubchem ID :5344
Synonyms :
Sulfafurazole;NSC 13120;Neoxazol;Neazolin;NSC 683536;NSC 38588;NSC 33807;NU-445
Chemical Name :4-Amino-N-(3,4-dimethylisoxazol-5-yl)benzenesulfonamide

Calculated chemistry of [ 127-69-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.18
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 67.95
TPSA : 106.6 ?2

Pharmacokinetics

GI absorption : High
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) : -7.21 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.42
Log Po/w (XLOGP3) : 1.01
Log Po/w (WLOGP) : 2.57
Log Po/w (MLOGP) : 0.14
Log Po/w (SILICOS-IT) : 0.64
Consensus Log Po/w : 1.16

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.39
Solubility : 1.09 mg/ml ; 0.00409 mol/l
Class : Soluble
Log S (Ali) : -2.84
Solubility : 0.388 mg/ml ; 0.00145 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.15
Solubility : 0.0189 mg/ml ; 0.0000708 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.02

Safety of [ 127-69-5 ]

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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[ 127-69-5 ]

Chemical Structure| 1334378-46-9

A1269496[ 1334378-46-9 ]

Sulfisoxazole-13C6

Reason: Stable Isotope

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