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[ CAS No. 3164-85-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 3164-85-0
Chemical Structure| 3164-85-0
Structure of 3164-85-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 3164-85-0 ]

CAS No. :3164-85-0 MDL No. :MFCD00045896
Formula : C8H15KO2 Boiling Point : -
Linear Structure Formula :- InChI Key :ZUFQCVZBBNZMKD-UHFFFAOYSA-M
M.W :182.30 Pubchem ID :23669619
Synonyms :

Calculated chemistry of [ 3164-85-0 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.88
Num. rotatable bonds : 5
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 40.4
TPSA : 40.13 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.54 cm/s

Lipophilicity

Log Po/w (iLOGP) : -2.24
Log Po/w (XLOGP3) : 2.64
Log Po/w (WLOGP) : 0.95
Log Po/w (MLOGP) : 1.96
Log Po/w (SILICOS-IT) : 1.6
Consensus Log Po/w : 0.98

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.3
Solubility : 0.906 mg/ml ; 0.00497 mol/l
Class : Soluble
Log S (Ali) : -3.13
Solubility : 0.134 mg/ml ; 0.000735 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.67
Solubility : 3.88 mg/ml ; 0.0213 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.17

Safety of [ 3164-85-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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