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[ CAS No. 499995-74-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 499995-74-3
Chemical Structure| 499995-74-3
Structure of 499995-74-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 499995-74-3 ]

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Product Details of [ 499995-74-3 ]

CAS No. :499995-74-3 MDL No. :MFCD03427895
Formula : C15H21NO4 Boiling Point : -
Linear Structure Formula :- InChI Key :WWDMSBGBNGEQDH-LBPRGKRZSA-N
M.W : 279.33 Pubchem ID :7010248
Synonyms :

Calculated chemistry of [ 499995-74-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.47
Num. rotatable bonds : 7
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 76.31
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) : -6.36 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.08
Log Po/w (XLOGP3) : 2.32
Log Po/w (WLOGP) : 2.71
Log Po/w (MLOGP) : 2.22
Log Po/w (SILICOS-IT) : 2.16
Consensus Log Po/w : 2.3

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.79
Solubility : 0.449 mg/ml ; 0.00161 mol/l
Class : Soluble
Log S (Ali) : -3.55
Solubility : 0.0793 mg/ml ; 0.000284 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.56
Solubility : 0.0769 mg/ml ; 0.000275 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.79

Safety of [ 499995-74-3 ]

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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