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[ CAS No. 67589-39-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 67589-39-3
Chemical Structure| 67589-39-3
Structure of 67589-39-3 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 67589-39-3 ]

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Product Details of [ 67589-39-3 ]

CAS No. :67589-39-3 MDL No. :MFCD11053417
Formula : C18H26O3 Boiling Point : -
Linear Structure Formula :- InChI Key :DCCOHKNJQHHEHV-UHFFFAOYSA-N
M.W : 290.40 Pubchem ID :106716
Synonyms :

Calculated chemistry of [ 67589-39-3 ]

Physicochemical Properties

Num. heavy atoms : 21
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.61
Num. rotatable bonds : 7
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 85.58
TPSA : 35.53 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.22 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.95
Log Po/w (XLOGP3) : 5.43
Log Po/w (WLOGP) : 4.6
Log Po/w (MLOGP) : 3.64
Log Po/w (SILICOS-IT) : 4.27
Consensus Log Po/w : 4.38

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.81
Solubility : 0.00449 mg/ml ; 0.0000155 mol/l
Class : Moderately soluble
Log S (Ali) : -5.93
Solubility : 0.00034 mg/ml ; 0.00000117 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.01
Solubility : 0.00281 mg/ml ; 0.00000966 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.25

Safety of [ 67589-39-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:
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