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[ CAS No. 320590-29-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 320590-29-2
Chemical Structure| 320590-29-2
Chemical Structure| 320590-29-2
Structure of 320590-29-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 320590-29-2 ]

CAS No. :320590-29-2 MDL No. :MFCD08061944
Formula : C14H17NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :NDTIOGCPRWWFJC-UHFFFAOYSA-N
M.W : 247.29 Pubchem ID :10171453
Synonyms :

Calculated chemistry of [ 320590-29-2 ]

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.43
Num. rotatable bonds : 5
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 67.62
TPSA : 55.4 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) : -6.62 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.3
Log Po/w (XLOGP3) : 1.67
Log Po/w (WLOGP) : 2.27
Log Po/w (MLOGP) : 1.59
Log Po/w (SILICOS-IT) : 2.27
Consensus Log Po/w : 2.02

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.34
Solubility : 1.13 mg/ml ; 0.00455 mol/l
Class : Soluble
Log S (Ali) : -2.45
Solubility : 0.882 mg/ml ; 0.00357 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.87
Solubility : 0.0331 mg/ml ; 0.000134 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.67

Safety of [ 320590-29-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:
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