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[ CAS No. 883-93-2 ] {[proInfo.proName]}

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Chemical Structure| 883-93-2
Chemical Structure| 883-93-2
Structure of 883-93-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 883-93-2 ]

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Product Details of [ 883-93-2 ]

CAS No. :883-93-2 MDL No. :MFCD00005777
Formula : C13H9NS Boiling Point : -
Linear Structure Formula :- InChI Key :XBHOUXSGHYZCNH-UHFFFAOYSA-N
M.W : 211.28 Pubchem ID :13439
Synonyms :

Calculated chemistry of [ 883-93-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 15
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 65.06
TPSA : 41.13 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.56 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.69
Log Po/w (XLOGP3) : 4.26
Log Po/w (WLOGP) : 3.96
Log Po/w (MLOGP) : 3.33
Log Po/w (SILICOS-IT) : 4.72
Consensus Log Po/w : 3.79

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.51
Solubility : 0.00656 mg/ml ; 0.0000311 mol/l
Class : Moderately soluble
Log S (Ali) : -4.84
Solubility : 0.00309 mg/ml ; 0.0000146 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.49
Solubility : 0.000679 mg/ml ; 0.00000321 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.23

Safety of [ 883-93-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P305+P351+P338 UN#:N/A
Hazard Statements:H319-H413 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 883-93-2 ]

* 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 [ 883-93-2 ]
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