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[ CAS No. 320730-08-3 ] {[proInfo.proName]}

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Chemical Structure| 320730-08-3
Chemical Structure| 320730-08-3
Structure of 320730-08-3 * Storage: {[proInfo.prStorage]}

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Product Details of [ 320730-08-3 ]

CAS No. :320730-08-3 MDL No. :MFCD09027950
Formula : C9H10O3 Boiling Point : -
Linear Structure Formula :- InChI Key :SPXSLOBSNWHBEX-UHFFFAOYSA-N
M.W : 166.17 Pubchem ID :17843804
Synonyms :

Calculated chemistry of [ 320730-08-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 44.34
TPSA : 57.53 ?2

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) : -6.19 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.34
Log Po/w (XLOGP3) : 1.58
Log Po/w (WLOGP) : 0.92
Log Po/w (MLOGP) : 1.37
Log Po/w (SILICOS-IT) : 1.4
Consensus Log Po/w : 1.32

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.04
Solubility : 1.52 mg/ml ; 0.00917 mol/l
Class : Soluble
Log S (Ali) : -2.4
Solubility : 0.663 mg/ml ; 0.00399 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.0
Solubility : 1.67 mg/ml ; 0.0101 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.29

Safety of [ 320730-08-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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