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[ CAS No. 1918-78-1 ] {[proInfo.proName]}

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Chemical Structure| 1918-78-1
Chemical Structure| 1918-78-1
Structure of 1918-78-1 * Storage: {[proInfo.prStorage]}

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Product Details of [ 1918-78-1 ]

CAS No. :1918-78-1 MDL No. :MFCD01859891
Formula : C6H6O2S Boiling Point : -
Linear Structure Formula :- InChI Key :YJZOPBSZDIBXBG-UHFFFAOYSA-N
M.W : 142.18 Pubchem ID :4625409
Synonyms :

Calculated chemistry of [ 1918-78-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.17
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 36.24
TPSA : 65.54 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.08 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.94
Log Po/w (XLOGP3) : 1.53
Log Po/w (WLOGP) : 1.75
Log Po/w (MLOGP) : 0.9
Log Po/w (SILICOS-IT) : 2.34
Consensus Log Po/w : 1.49

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.03
Solubility : 1.33 mg/ml ; 0.00932 mol/l
Class : Soluble
Log S (Ali) : -2.52
Solubility : 0.434 mg/ml ; 0.00305 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.4
Solubility : 5.63 mg/ml ; 0.0396 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.04

Safety of [ 1918-78-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1918-78-1 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 1918-78-1 ]
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