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[ CAS No. 110851-66-6 ] {[proInfo.proName]}

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Chemical Structure| 110851-66-6
Chemical Structure| 110851-66-6
Structure of 110851-66-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 110851-66-6 ]

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Product Details of [ 110851-66-6 ]

CAS No. :110851-66-6 MDL No. :MFCD09750675
Formula : C18H32S Boiling Point : No data available
Linear Structure Formula :- InChI Key :CAEIOINMYGTXNS-UHFFFAOYSA-N
M.W : 280.51 Pubchem ID :14900816
Synonyms :

Calculated chemistry of [ 110851-66-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.78
Num. rotatable bonds : 13
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 91.78
TPSA : 28.24 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -1.39 cm/s

Lipophilicity

Log Po/w (iLOGP) : 4.86
Log Po/w (XLOGP3) : 9.32
Log Po/w (WLOGP) : 6.99
Log Po/w (MLOGP) : 5.31
Log Po/w (SILICOS-IT) : 7.81
Consensus Log Po/w : 6.86

Druglikeness

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

Water Solubility

Log S (ESOL) : -6.79
Solubility : 0.0000458 mg/ml ; 0.000000163 mol/l
Class : Poorly soluble
Log S (Ali) : -9.82
Solubility : 0.0000000429 mg/ml ; 0.0000000002 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -7.31
Solubility : 0.0000136 mg/ml ; 0.0000000486 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.13

Safety of [ 110851-66-6 ]

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