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[ CAS No. 5888-33-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 5888-33-5
Chemical Structure| 5888-33-5
Structure of 5888-33-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 5888-33-5 ]

CAS No. :5888-33-5 MDL No. :MFCD00080424
Formula : C13H20O2 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 208.30 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 5888-33-5 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.77
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 60.67
TPSA : 26.3 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.1 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.96
Log Po/w (XLOGP3) : 4.89
Log Po/w (WLOGP) : 2.93
Log Po/w (MLOGP) : 2.92
Log Po/w (SILICOS-IT) : 3.03
Consensus Log Po/w : 3.35

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.01
Solubility : 0.0202 mg/ml ; 0.0000968 mol/l
Class : Moderately soluble
Log S (Ali) : -5.18
Solubility : 0.00138 mg/ml ; 0.00000664 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -2.64
Solubility : 0.478 mg/ml ; 0.0023 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.94

Safety of [ 5888-33-5 ]

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