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[ CAS No. 419571-73-6 ] {[proInfo.proName]}

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Chemical Structure| 419571-73-6
Chemical Structure| 419571-73-6
Structure of 419571-73-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 419571-73-6 ]

CAS No. :419571-73-6 MDL No. :MFCD12912615
Formula : C13H23NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :IGSFTWJIBCDRRD-UHFFFAOYSA-N
M.W : 241.33 Pubchem ID :21912753
Synonyms :

Calculated chemistry of [ 419571-73-6 ]

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.85
Num. rotatable bonds : 5
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 71.21
TPSA : 46.61 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) : -6.52 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.94
Log Po/w (XLOGP3) : 1.76
Log Po/w (WLOGP) : 2.23
Log Po/w (MLOGP) : 1.6
Log Po/w (SILICOS-IT) : 1.86
Consensus Log Po/w : 2.08

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.12
Solubility : 1.85 mg/ml ; 0.00767 mol/l
Class : Soluble
Log S (Ali) : -2.36
Solubility : 1.06 mg/ml ; 0.0044 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.02
Solubility : 2.3 mg/ml ; 0.00953 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.23

Safety of [ 419571-73-6 ]

Signal Word:Warning Class:
Precautionary Statements:P280-P305+P351+P338 UN#:
Hazard Statements:H317-H319 Packing Group:
GHS Pictogram:
Same Skeleton Products
Historical Records

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