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[ CAS No. 1112-66-9 ] {[proInfo.proName]}

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Chemical Structure| 1112-66-9
Chemical Structure| 1112-66-9
Structure of 1112-66-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 1112-66-9 ]

CAS No. :1112-66-9 MDL No. :MFCD00048161
Formula : C12H20Si Boiling Point : -
Linear Structure Formula :- InChI Key :AKRQMTFHUVDMIL-UHFFFAOYSA-N
M.W : 192.37 Pubchem ID :565641
Synonyms :

Calculated chemistry of [ 1112-66-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.33
Num. rotatable bonds : 8
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 65.77
TPSA : 0.0 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.02 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.25
Log Po/w (XLOGP3) : 4.87
Log Po/w (WLOGP) : 4.18
Log Po/w (MLOGP) : 4.04
Log Po/w (SILICOS-IT) : 3.0
Consensus Log Po/w : 3.87

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.57
Solubility : 0.0514 mg/ml ; 0.000267 mol/l
Class : Soluble
Log S (Ali) : -4.6
Solubility : 0.00478 mg/ml ; 0.0000248 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.39
Solubility : 0.0782 mg/ml ; 0.000406 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 3.92

Safety of [ 1112-66-9 ]

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