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[ CAS No. 47087-37-6 ] {[proInfo.proName]}

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Chemical Structure| 47087-37-6
Chemical Structure| 47087-37-6
Structure of 47087-37-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 47087-37-6 ]

CAS No. :47087-37-6 MDL No. :MFCD09842077
Formula : C13H15NO6 Boiling Point : -
Linear Structure Formula :- InChI Key :MFFFBNAPQRDRQW-SNVBAGLBSA-N
M.W : 281.26 Pubchem ID :53229916
Synonyms :

Calculated chemistry of [ 47087-37-6 ]

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.31
Num. rotatable bonds : 9
Num. H-bond acceptors : 6.0
Num. H-bond donors : 2.0
Molar Refractivity : 67.78
TPSA : 101.93 Ų

Pharmacokinetics

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

Lipophilicity

Log Po/w (iLOGP) : 1.85
Log Po/w (XLOGP3) : 0.89
Log Po/w (WLOGP) : 0.78
Log Po/w (MLOGP) : 0.82
Log Po/w (SILICOS-IT) : 0.7
Consensus Log Po/w : 1.01

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.77
Solubility : 4.75 mg/ml ; 0.0169 mol/l
Class : Very soluble
Log S (Ali) : -2.62
Solubility : 0.682 mg/ml ; 0.00243 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.44
Solubility : 1.01 mg/ml ; 0.0036 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.05

Safety of [ 47087-37-6 ]

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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