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[ CAS No. 104934-52-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 104934-52-3
Chemical Structure| 104934-52-3
Structure of 104934-52-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 104934-52-3 ]

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Product Details of [ 104934-52-3 ]

CAS No. :104934-52-3 MDL No. :MFCD00130121
Formula : C16H28S Boiling Point : No data available
Linear Structure Formula :C4H3S(CH2)11CH3 InChI Key :RFKWIEFTBMACPZ-UHFFFAOYSA-N
M.W : 252.46 Pubchem ID :2733655
Synonyms :

Calculated chemistry of [ 104934-52-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.75
Num. rotatable bonds : 11
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 82.16
TPSA : 28.24 ?2

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 : No
Log Kp (skin permeation) : -1.99 cm/s

Lipophilicity

Log Po/w (iLOGP) : 4.35
Log Po/w (XLOGP3) : 8.24
Log Po/w (WLOGP) : 6.21
Log Po/w (MLOGP) : 4.83
Log Po/w (SILICOS-IT) : 6.98
Consensus Log Po/w : 6.12

Druglikeness

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

Water Solubility

Log S (ESOL) : -6.09
Solubility : 0.000206 mg/ml ; 0.000000816 mol/l
Class : Poorly soluble
Log S (Ali) : -8.69
Solubility : 0.00000051 mg/ml ; 0.000000002 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -6.51
Solubility : 0.0000778 mg/ml ; 0.000000308 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.91

Safety of [ 104934-52-3 ]

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