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[ CAS No. 23696-85-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 23696-85-7
Chemical Structure| 23696-85-7
Structure of 23696-85-7 * Storage: {[proInfo.prStorage]}

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Product Details of [ 23696-85-7 ]

CAS No. :23696-85-7 MDL No. :MFCD00101024
Formula : C13H18O Boiling Point : -
Linear Structure Formula :- InChI Key :POIARNZEYGURDG-FNORWQNLSA-N
M.W : 190.28 Pubchem ID :5366074
Synonyms :
(E/Z)-Damascenone
Chemical Name :1-(2,6,6-Trimethylcyclohexa-1,3-dien-1-yl)but-2-en-1-one

Calculated chemistry of [ 23696-85-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.46
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 61.01
TPSA : 17.07 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.2 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.74
Log Po/w (XLOGP3) : 3.18
Log Po/w (WLOGP) : 3.43
Log Po/w (MLOGP) : 2.85
Log Po/w (SILICOS-IT) : 3.4
Consensus Log Po/w : 3.12

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.89
Solubility : 0.244 mg/ml ; 0.00128 mol/l
Class : Soluble
Log S (Ali) : -3.21
Solubility : 0.117 mg/ml ; 0.000617 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.63
Solubility : 0.448 mg/ml ; 0.00236 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.64

Safety of [ 23696-85-7 ]

Signal Word:Danger Class:9
Precautionary Statements:P501-P273-P260-P270-P264-P280-P391-P314-P337+P313-P305+P351+P338-P301+P312+P330 UN#:3082
Hazard Statements:H302-H319-H372-H410 Packing Group:
GHS Pictogram:
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