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[ CAS No. 152419-78-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 152419-78-8
Chemical Structure| 152419-78-8
Chemical Structure| 152419-78-8
Structure of 152419-78-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 152419-78-8 ]

CAS No. :152419-78-8 MDL No. :MFCD00800385
Formula : C16H14S3 Boiling Point : -
Linear Structure Formula :- InChI Key :WQUQHXQTTKKFGY-UHFFFAOYSA-N
M.W : 302.48 Pubchem ID :5323635
Synonyms :

Calculated chemistry of [ 152419-78-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 6
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 89.12
TPSA : 75.9 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -3.89 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.86
Log Po/w (XLOGP3) : 5.99
Log Po/w (WLOGP) : 6.31
Log Po/w (MLOGP) : 5.83
Log Po/w (SILICOS-IT) : 5.47
Consensus Log Po/w : 5.49

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.56
Solubility : 0.000832 mg/ml ; 0.00000275 mol/l
Class : Moderately soluble
Log S (Ali) : -7.36
Solubility : 0.0000132 mg/ml ; 0.0000000436 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -6.13
Solubility : 0.000226 mg/ml ; 0.000000748 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.65

Safety of [ 152419-78-8 ]

Signal Word:Danger Class:9
Precautionary Statements:P501-P273-P260-P270-P264-P280-P391-P314-P337+P313-P305+P351+P338-P301+P312+P330 UN#:3077
Hazard Statements:H302-H319-H372-H410 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 152419-78-8 ]

* 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 [ 152419-78-8 ]
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