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[ CAS No. 593-08-8 ] {[proInfo.proName]}

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Chemical Structure| 593-08-8
Chemical Structure| 593-08-8
Structure of 593-08-8 * Storage: {[proInfo.prStorage]}

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Product Details of [ 593-08-8 ]

CAS No. :593-08-8 MDL No. :MFCD00008968
Formula : C13H26O Boiling Point : -
Linear Structure Formula :- InChI Key :CYIFVRUOHKNECG-UHFFFAOYSA-N
M.W : 198.34 Pubchem ID :11622
Synonyms :

Calculated chemistry of [ 593-08-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.92
Num. rotatable bonds : 10
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 64.8
TPSA : 17.07 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -3.84 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.56
Log Po/w (XLOGP3) : 5.17
Log Po/w (WLOGP) : 4.5
Log Po/w (MLOGP) : 3.54
Log Po/w (SILICOS-IT) : 4.49
Consensus Log Po/w : 4.25

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 3.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.67
Solubility : 0.0427 mg/ml ; 0.000215 mol/l
Class : Soluble
Log S (Ali) : -5.27
Solubility : 0.00105 mg/ml ; 0.00000531 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.66
Solubility : 0.00439 mg/ml ; 0.0000221 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 1.93

Safety of [ 593-08-8 ]

Signal Word:Danger Class:9
Precautionary Statements:P201-P264-P280-P301+P330+P331-P312 UN#:3077
Hazard Statements:H302-H361-H372-H410 Packing Group:
GHS Pictogram:
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