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[ CAS No. 127657-97-0 ] {[proInfo.proName]}

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Chemical Structure| 127657-97-0
Chemical Structure| 127657-97-0
Structure of 127657-97-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 127657-97-0 ]

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Product Details of [ 127657-97-0 ]

CAS No. :127657-97-0 MDL No. :MFCD00082233
Formula : C11H16O3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :QITBBLPNYKECAZ-UHFFFAOYSA-N
M.W : 196.24 Pubchem ID :7021458
Synonyms :

Calculated chemistry of [ 127657-97-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.45
Num. rotatable bonds : 6
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 53.89
TPSA : 27.69 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.47 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.43
Log Po/w (XLOGP3) : 1.44
Log Po/w (WLOGP) : 1.67
Log Po/w (MLOGP) : 1.38
Log Po/w (SILICOS-IT) : 2.12
Consensus Log Po/w : 1.81

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.89
Solubility : 2.56 mg/ml ; 0.013 mol/l
Class : Very soluble
Log S (Ali) : -1.63
Solubility : 4.63 mg/ml ; 0.0236 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.25
Solubility : 0.109 mg/ml ; 0.000556 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.08

Safety of [ 127657-97-0 ]

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