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[ CAS No. 1215857-68-3 ] {[proInfo.proName]}

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Chemical Structure| 1215857-68-3
Chemical Structure| 1215857-68-3
Structure of 1215857-68-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1215857-68-3 ]

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Product Details of [ 1215857-68-3 ]

CAS No. :1215857-68-3 MDL No. :MFCD31567256
Formula : C20H36S Boiling Point : -
Linear Structure Formula :- InChI Key :OEKNWJQSAYEBFD-UHFFFAOYSA-N
M.W : 308.56 Pubchem ID :67507457
Synonyms :

Calculated chemistry of [ 1215857-68-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 21
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.8
Num. rotatable bonds : 14
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 101.39
TPSA : 28.24 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -1.27 cm/s

Lipophilicity

Log Po/w (iLOGP) : 5.21
Log Po/w (XLOGP3) : 9.73
Log Po/w (WLOGP) : 7.63
Log Po/w (MLOGP) : 5.77
Log Po/w (SILICOS-IT) : 8.47
Consensus Log Po/w : 7.36

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -7.14
Solubility : 0.0000226 mg/ml ; 0.0000000732 mol/l
Class : Poorly soluble
Log S (Ali) : -10.24
Solubility : 0.0000000177 mg/ml ; 0.0000000001 mol/l
Class : Insoluble
Log S (SILICOS-IT) : -7.74
Solubility : 0.00000567 mg/ml ; 0.0000000184 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.76

Safety of [ 1215857-68-3 ]

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