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[ CAS No. 1093759-04-6 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1093759-04-6
Chemical Structure| 1093759-04-6
Chemical Structure| 1093759-04-6
Structure of 1093759-04-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1093759-04-6 ]

CAS No. :1093759-04-6 MDL No. :MFCD11519182
Formula : C9H11NO4S Boiling Point : -
Linear Structure Formula :- InChI Key :VULHEOWBAJAIOC-UHFFFAOYSA-N
M.W :229.25 Pubchem ID :22363149
Synonyms :

Calculated chemistry of [ 1093759-04-6 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.56
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 58.46
TPSA : 96.82 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) : -7.85 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.5
Log Po/w (XLOGP3) : -0.21
Log Po/w (WLOGP) : -0.05
Log Po/w (MLOGP) : -0.97
Log Po/w (SILICOS-IT) : 0.88
Consensus Log Po/w : 0.23

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.87
Solubility : 31.3 mg/ml ; 0.136 mol/l
Class : Very soluble
Log S (Ali) : -1.37
Solubility : 9.86 mg/ml ; 0.043 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.94
Solubility : 26.2 mg/ml ; 0.114 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.86

Safety of [ 1093759-04-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:
Same Skeleton Products
Historical Records

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[ 1093759-04-6 ]

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