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[ CAS No. 93-29-8 ]

{[proInfo.proName]} (Synonyms:Isoeugenol acetate) ,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 93-29-8
Chemical Structure| 93-29-8
Chemical Structure| 93-29-8
Structure of 93-29-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 93-29-8 ]

CAS No. :93-29-8 MDL No. :MFCD00026984
Formula : C12H14O3 Boiling Point : -
Linear Structure Formula :- InChI Key :IUSBVFZKQJGVEP-SNAWJCMRSA-N
M.W :206.24 Pubchem ID :876160
Synonyms :
Isoeugenol acetate

Calculated chemistry of [ 93-29-8 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 59.33
TPSA : 35.53 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.3 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.63
Log Po/w (XLOGP3) : 3.18
Log Po/w (WLOGP) : 2.54
Log Po/w (MLOGP) : 2.43
Log Po/w (SILICOS-IT) : 2.76
Consensus Log Po/w : 2.71

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.15
Solubility : 0.145 mg/ml ; 0.000701 mol/l
Class : Soluble
Log S (Ali) : -3.6
Solubility : 0.0521 mg/ml ; 0.000253 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.08
Solubility : 0.17 mg/ml ; 0.000822 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.11

Safety of [ 93-29-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:
Same Skeleton Products
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