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[ CAS No. 109183-72-4 ] {[proInfo.proName]}

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Chemical Structure| 109183-72-4
Chemical Structure| 109183-72-4
Structure of 109183-72-4 * Storage: {[proInfo.prStorage]}

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Product Details of [ 109183-72-4 ]

CAS No. :109183-72-4 MDL No. :MFCD00671385
Formula : C12H21NO4 Boiling Point : -
Linear Structure Formula :- InChI Key :WBSJQVRMQOLSAT-VIFPVBQESA-N
M.W : 243.30 Pubchem ID :7020746
Synonyms :

Calculated chemistry of [ 109183-72-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.83
Num. rotatable bonds : 6
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 63.97
TPSA : 75.63 ?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) : -6.09 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.09
Log Po/w (XLOGP3) : 2.39
Log Po/w (WLOGP) : 2.15
Log Po/w (MLOGP) : 1.31
Log Po/w (SILICOS-IT) : 1.05
Consensus Log Po/w : 1.8

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.46
Solubility : 0.847 mg/ml ; 0.00348 mol/l
Class : Soluble
Log S (Ali) : -3.62
Solubility : 0.0584 mg/ml ; 0.00024 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.42
Solubility : 9.29 mg/ml ; 0.0382 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.91

Safety of [ 109183-72-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P302+P352-P304+P340-P305+P351+P338-P332+P313-P337+P313 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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