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[ CAS No. 1268522-00-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1268522-00-4
Chemical Structure| 1268522-00-4
Chemical Structure| 1268522-00-4
Structure of 1268522-00-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1268522-00-4 ]

CAS No. :1268522-00-4 MDL No. :MFCD18632658
Formula : C7H9N3OS Boiling Point : -
Linear Structure Formula :- InChI Key :ALESZODLOWUYEM-UHFFFAOYSA-N
M.W : 183.23 Pubchem ID :22280343
Synonyms :

Calculated chemistry of [ 1268522-00-4 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.29
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 48.51
TPSA : 94.17 Ų

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) : -6.63 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.46
Log Po/w (XLOGP3) : 1.11
Log Po/w (WLOGP) : 0.91
Log Po/w (MLOGP) : -0.26
Log Po/w (SILICOS-IT) : 1.29
Consensus Log Po/w : 0.9

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.91
Solubility : 2.24 mg/ml ; 0.0122 mol/l
Class : Very soluble
Log S (Ali) : -2.68
Solubility : 0.382 mg/ml ; 0.00209 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.13
Solubility : 1.37 mg/ml ; 0.00746 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.84

Safety of [ 1268522-00-4 ]

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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