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[ CAS No. 839710-38-2 ] {[proInfo.proName]}

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Chemical Structure| 839710-38-2
Chemical Structure| 839710-38-2
Structure of 839710-38-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 839710-38-2 ]

CAS No. :839710-38-2 MDL No. :MFCD09264263
Formula : C11H19NO5 Boiling Point : -
Linear Structure Formula :- InChI Key :QVOPNRRQHPWQMF-QMMMGPOBSA-N
M.W : 245.27 Pubchem ID :25419095
Synonyms :

Calculated chemistry of [ 839710-38-2 ]

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.82
Num. rotatable bonds : 5
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 64.26
TPSA : 76.07 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.58 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.21
Log Po/w (XLOGP3) : 0.3
Log Po/w (WLOGP) : 0.72
Log Po/w (MLOGP) : 0.22
Log Po/w (SILICOS-IT) : 0.28
Consensus Log Po/w : 0.74

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.22
Solubility : 14.8 mg/ml ; 0.0603 mol/l
Class : Very soluble
Log S (Ali) : -1.46
Solubility : 8.5 mg/ml ; 0.0347 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.52
Solubility : 74.1 mg/ml ; 0.302 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.27

Safety of [ 839710-38-2 ]

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:
Same Skeleton Products
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