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Product Details of [ 13064-83-0 ]

CAS No. :13064-83-0 MDL No. :MFCD00074943
Formula : C8H14O2 Boiling Point : -
Linear Structure Formula :- InChI Key :QTDXSEZXAPHVBI-UHFFFAOYSA-N
M.W : 142.20 Pubchem ID :20330
Synonyms :

Calculated chemistry of [ 13064-83-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.88
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 40.23
TPSA : 37.3 Ų

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) : -5.66 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.72
Log Po/w (XLOGP3) : 2.12
Log Po/w (WLOGP) : 1.9
Log Po/w (MLOGP) : 1.57
Log Po/w (SILICOS-IT) : 1.36
Consensus Log Po/w : 1.73

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -1.99
Solubility : 1.45 mg/ml ; 0.0102 mol/l
Class : Very soluble
Log S (Ali) : -2.53
Solubility : 0.415 mg/ml ; 0.00292 mol/l
Class : Soluble
Log S (SILICOS-IT) : -0.82
Solubility : 21.4 mg/ml ; 0.151 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.22

Safety of [ 13064-83-0 ]

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:
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Technical Information

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