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[ CAS No. 53398-85-9 ] {[proInfo.proName]}

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Chemical Structure| 53398-85-9
Chemical Structure| 53398-85-9
Structure of 53398-85-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 53398-85-9 ]

CAS No. :53398-85-9 MDL No. :MFCD00036530
Formula : C11H20O2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :JKKGTSUICJWEKB-SREVYHEPSA-N
M.W : 184.28 Pubchem ID :5365069
Synonyms :

Calculated chemistry of [ 53398-85-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.73
Num. rotatable bonds : 7
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 55.8
TPSA : 26.3 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.09 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.24
Log Po/w (XLOGP3) : 3.29
Log Po/w (WLOGP) : 2.93
Log Po/w (MLOGP) : 2.76
Log Po/w (SILICOS-IT) : 2.86
Consensus Log Po/w : 3.02

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.59
Solubility : 0.47 mg/ml ; 0.00255 mol/l
Class : Soluble
Log S (Ali) : -3.52
Solubility : 0.056 mg/ml ; 0.000304 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.49
Solubility : 0.598 mg/ml ; 0.00324 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.95

Safety of [ 53398-85-9 ]

Signal Word:Danger Class:9
Precautionary Statements:P201-P264-P280-P301+P330+P331-P312 UN#:3082
Hazard Statements:H302-H361-H372-H410 Packing Group:
GHS Pictogram:
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