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[ CAS No. 89-56-5 ] {[proInfo.proName]}

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Chemical Structure| 89-56-5
Chemical Structure| 89-56-5
Structure of 89-56-5 * Storage: {[proInfo.prStorage]}

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Product Details of [ 89-56-5 ]

CAS No. :89-56-5 MDL No. :MFCD00002461
Formula : C8H8O3 Boiling Point : -
Linear Structure Formula :- InChI Key :DLGBEGBHXSAQOC-UHFFFAOYSA-N
M.W : 152.15 Pubchem ID :6973
Synonyms :

Calculated chemistry of [ 89-56-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 40.39
TPSA : 57.53 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.25 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.01
Log Po/w (XLOGP3) : 2.78
Log Po/w (WLOGP) : 1.4
Log Po/w (MLOGP) : 1.32
Log Po/w (SILICOS-IT) : 1.19
Consensus Log Po/w : 1.54

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.87
Solubility : 0.204 mg/ml ; 0.00134 mol/l
Class : Soluble
Log S (Ali) : -3.64
Solubility : 0.0345 mg/ml ; 0.000227 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.57
Solubility : 4.13 mg/ml ; 0.0272 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.07

Safety of [ 89-56-5 ]

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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