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[ CAS No. 1110727-49-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1110727-49-5
Chemical Structure| 1110727-49-5
Chemical Structure| 1110727-49-5
Structure of 1110727-49-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1110727-49-5 ]

CAS No. :1110727-49-5 MDL No. :N/A
Formula : C11H11NO5 Boiling Point : -
Linear Structure Formula :- InChI Key :WAALXFOGNROGJV-UHFFFAOYSA-N
M.W : 237.21 Pubchem ID :139034237
Synonyms :

Calculated chemistry of [ 1110727-49-5 ]

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.36
Num. rotatable bonds : 4
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 60.31
TPSA : 81.35 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) : -6.33 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.02
Log Po/w (XLOGP3) : 2.0
Log Po/w (WLOGP) : 1.46
Log Po/w (MLOGP) : 0.55
Log Po/w (SILICOS-IT) : 0.09
Consensus Log Po/w : 1.22

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.57
Solubility : 0.642 mg/ml ; 0.0027 mol/l
Class : Soluble
Log S (Ali) : -3.33
Solubility : 0.11 mg/ml ; 0.000462 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.33
Solubility : 1.12 mg/ml ; 0.00471 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.88

Safety of [ 1110727-49-5 ]

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