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[ CAS No. 884880-37-9 ]

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Chemical Structure| 884880-37-9
Chemical Structure| 884880-37-9
Structure of 884880-37-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 884880-37-9 ]

CAS No. :884880-37-9 MDL No. :MFCD00180722
Formula : C18H19NO5 Boiling Point : -
Linear Structure Formula :- InChI Key :GAPWKFLOMOFHGO-RFVHGSKJSA-N
M.W :329.35 g/mol Pubchem ID :53486450
Synonyms :

Calculated chemistry of [ 884880-37-9 ]

Physicochemical Properties

Num. heavy atoms : 24
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.22
Num. rotatable bonds : 6
Num. H-bond acceptors : 5.0
Num. H-bond donors : 3.0
Molar Refractivity : 88.22
TPSA : 84.86 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.48 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.3
Log Po/w (XLOGP3) : 2.58
Log Po/w (WLOGP) : 2.93
Log Po/w (MLOGP) : 1.51
Log Po/w (SILICOS-IT) : 2.53
Consensus Log Po/w : 2.37

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.48
Solubility : 0.109 mg/ml ; 0.00033 mol/l
Class : Soluble
Log S (Ali) : -4.01
Solubility : 0.0321 mg/ml ; 0.0000976 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.89
Solubility : 0.00419 mg/ml ; 0.0000127 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.72

Safety of [ 884880-37-9 ]

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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