98.0%(GC)| A1453862|Formula:C14H20O3|Molecular Weight:236.306850000+ products instock " />

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[ CAS No. 115372-36-6 ] {[proInfo.proName]}

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Chemical Structure| 115372-36-6
Chemical Structure| 115372-36-6
Structure of 115372-36-6 * Storage: {[proInfo.prStorage]}

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Product Details of [ 115372-36-6 ]

CAS No. :115372-36-6 MDL No. :MFCD13152044
Formula : C14H20O3 Boiling Point : -
Linear Structure Formula :- InChI Key :OOIBFPKQHULHSQ-UHFFFAOYSA-N
M.W : 236.31 Pubchem ID :11856523
Synonyms :

Calculated chemistry of [ 115372-36-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.79
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 65.12
TPSA : 46.53 ?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) : -6.09 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.75
Log Po/w (XLOGP3) : 2.33
Log Po/w (WLOGP) : 2.19
Log Po/w (MLOGP) : 2.31
Log Po/w (SILICOS-IT) : 2.49
Consensus Log Po/w : 2.41

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.58
Solubility : 0.629 mg/ml ; 0.00266 mol/l
Class : Soluble
Log S (Ali) : -2.95
Solubility : 0.267 mg/ml ; 0.00113 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.12
Solubility : 1.79 mg/ml ; 0.00759 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 4.71

Safety of [ 115372-36-6 ]

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