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[ CAS No. 223407-18-9 ] {[proInfo.proName]}

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Chemical Structure| 223407-18-9
Chemical Structure| 223407-18-9
Structure of 223407-18-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 223407-18-9 ]

CAS No. :223407-18-9 MDL No. :MFCD22548369
Formula : C12H14N2O3 Boiling Point : -
Linear Structure Formula :- InChI Key :DAMJCWMGELCIMI-SNVBAGLBSA-N
M.W : 234.25 Pubchem ID :29948667
Synonyms :

Calculated chemistry of [ 223407-18-9 ]

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 5
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 64.72
TPSA : 67.43 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) : -7.05 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.06
Log Po/w (XLOGP3) : 0.95
Log Po/w (WLOGP) : 0.27
Log Po/w (MLOGP) : 0.63
Log Po/w (SILICOS-IT) : 1.09
Consensus Log Po/w : 1.0

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.82
Solubility : 3.53 mg/ml ; 0.0151 mol/l
Class : Very soluble
Log S (Ali) : -1.95
Solubility : 2.61 mg/ml ; 0.0111 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.37
Solubility : 0.1 mg/ml ; 0.000428 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.61

Safety of [ 223407-18-9 ]

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