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[ CAS No. 108321-39-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 108321-39-7
Chemical Structure| 108321-39-7
Structure of 108321-39-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 108321-39-7 ]

CAS No. :108321-39-7 MDL No. :MFCD00062956
Formula : C19H18N2O5 Boiling Point : -
Linear Structure Formula :- InChI Key :YUGBZNJSGOBFOV-MRXNPFEDSA-N
M.W : 354.36 Pubchem ID :6992524
Synonyms :

Calculated chemistry of [ 108321-39-7 ]

Physicochemical Properties

Num. heavy atoms : 26
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.21
Num. rotatable bonds : 8
Num. H-bond acceptors : 5.0
Num. H-bond donors : 3.0
Molar Refractivity : 92.89
TPSA : 118.72 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.38 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.71
Log Po/w (XLOGP3) : 1.53
Log Po/w (WLOGP) : 1.85
Log Po/w (MLOGP) : 1.27
Log Po/w (SILICOS-IT) : 1.64
Consensus Log Po/w : 1.6

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.81
Solubility : 0.543 mg/ml ; 0.00153 mol/l
Class : Soluble
Log S (Ali) : -3.63
Solubility : 0.0827 mg/ml ; 0.000233 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.48
Solubility : 0.0118 mg/ml ; 0.0000334 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.79

Safety of [ 108321-39-7 ]

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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