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[ CAS No. 17768-36-4 ] {[proInfo.proName]}

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Chemical Structure| 17768-36-4
Chemical Structure| 17768-36-4
Structure of 17768-36-4 * Storage: {[proInfo.prStorage]}

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Product Details of [ 17768-36-4 ]

CAS No. :17768-36-4 MDL No. :MFCD00167797
Formula : C12H18O3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :JFMDWSCOQLUOCZ-UHFFFAOYSA-N
M.W : 210.27 Pubchem ID :429307
Synonyms :

Calculated chemistry of [ 17768-36-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.92
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 56.17
TPSA : 57.53 ?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) : -6.47 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.52
Log Po/w (XLOGP3) : 1.57
Log Po/w (WLOGP) : 1.79
Log Po/w (MLOGP) : 1.88
Log Po/w (SILICOS-IT) : 1.77
Consensus Log Po/w : 1.71

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.0
Solubility : 2.1 mg/ml ; 0.00998 mol/l
Class : Soluble
Log S (Ali) : -2.39
Solubility : 0.86 mg/ml ; 0.00409 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.38
Solubility : 8.85 mg/ml ; 0.0421 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 4.15

Safety of [ 17768-36-4 ]

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