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[ CAS No. 181871-73-8 ] {[proInfo.proName]}

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Chemical Structure| 181871-73-8
Chemical Structure| 181871-73-8
Structure of 181871-73-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 181871-73-8 ]

CAS No. :181871-73-8 MDL No. :MFCD06658482
Formula : C9H9NO5 Boiling Point : -
Linear Structure Formula :- InChI Key :APKDQNMBIHKQSF-UHFFFAOYSA-N
M.W : 211.17 Pubchem ID :17733355
Synonyms :

Calculated chemistry of [ 181871-73-8 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 4
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 53.04
TPSA : 81.35 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) : -6.18 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.72
Log Po/w (XLOGP3) : 1.98
Log Po/w (WLOGP) : 1.39
Log Po/w (MLOGP) : 0.61
Log Po/w (SILICOS-IT) : -0.41
Consensus Log Po/w : 1.06

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.43
Solubility : 0.787 mg/ml ; 0.00373 mol/l
Class : Soluble
Log S (Ali) : -3.31
Solubility : 0.102 mg/ml ; 0.000485 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.99
Solubility : 2.17 mg/ml ; 0.0103 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.25

Safety of [ 181871-73-8 ]

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