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[ CAS No. 1588441-03-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1588441-03-5
Chemical Structure| 1588441-03-5
Chemical Structure| 1588441-03-5
Structure of 1588441-03-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1588441-03-5 ]

CAS No. :1588441-03-5 MDL No. :MFCD24847828
Formula : C10H17NO5 Boiling Point : -
Linear Structure Formula :- InChI Key :XLWWMFHNLPANMB-UHFFFAOYSA-N
M.W : 231.25 Pubchem ID :71464355
Synonyms :

Calculated chemistry of [ 1588441-03-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.8
Num. rotatable bonds : 1
Num. H-bond acceptors : 6.0
Num. H-bond donors : 3.0
Molar Refractivity : 59.16
TPSA : 95.86 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -9.24 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.11
Log Po/w (XLOGP3) : -2.15
Log Po/w (WLOGP) : -0.45
Log Po/w (MLOGP) : -0.48
Log Po/w (SILICOS-IT) : 2.01
Consensus Log Po/w : 0.01

Druglikeness

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

Water Solubility

Log S (ESOL) : 0.15
Solubility : 324.0 mg/ml ; 1.4 mol/l
Class : Highly soluble
Log S (Ali) : 0.67
Solubility : 1070.0 mg/ml ; 4.64 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -1.85
Solubility : 3.25 mg/ml ; 0.0141 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.34

Safety of [ 1588441-03-5 ]

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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