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[ CAS No. 893736-90-8 ] {[proInfo.proName]}

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Chemical Structure| 893736-90-8
Chemical Structure| 893736-90-8
Structure of 893736-90-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 893736-90-8 ]

CAS No. :893736-90-8 MDL No. :MFCD06802579
Formula : C14H12O4S Boiling Point : -
Linear Structure Formula :- InChI Key :OEXWRSFMFJAAHT-UHFFFAOYSA-N
M.W : 276.31 Pubchem ID :20100122
Synonyms :

Calculated chemistry of [ 893736-90-8 ]

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.07
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 71.93
TPSA : 79.82 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) : -6.47 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.55
Log Po/w (XLOGP3) : 2.13
Log Po/w (WLOGP) : 3.54
Log Po/w (MLOGP) : 2.61
Log Po/w (SILICOS-IT) : 2.2
Consensus Log Po/w : 2.41

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.16
Solubility : 0.189 mg/ml ; 0.000685 mol/l
Class : Soluble
Log S (Ali) : -3.44
Solubility : 0.101 mg/ml ; 0.000365 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.6
Solubility : 0.00696 mg/ml ; 0.0000252 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.05

Safety of [ 893736-90-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:
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