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[ CAS No. 7534-94-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 7534-94-3
Chemical Structure| 7534-94-3
Structure of 7534-94-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 7534-94-3 ]

CAS No. :7534-94-3 MDL No. :MFCD00081070
Formula : C14H22O2 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 222.32 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 7534-94-3 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.79
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 65.47
TPSA : 26.3 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -3.92 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.08
Log Po/w (XLOGP3) : 5.26
Log Po/w (WLOGP) : 3.32
Log Po/w (MLOGP) : 3.19
Log Po/w (SILICOS-IT) : 3.27
Consensus Log Po/w : 3.62

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.33
Solubility : 0.0103 mg/ml ; 0.0000463 mol/l
Class : Moderately soluble
Log S (Ali) : -5.56
Solubility : 0.00061 mg/ml ; 0.00000274 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.03
Solubility : 0.209 mg/ml ; 0.00094 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 4.08

Safety of [ 7534-94-3 ]

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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