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[ CAS No. 1037130-77-0 ] {[proInfo.proName]}

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Chemical Structure| 1037130-77-0
Chemical Structure| 1037130-77-0
Structure of 1037130-77-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1037130-77-0 ]

CAS No. :1037130-77-0 MDL No. :MFCD11188866
Formula : C12H12O4 Boiling Point : -
Linear Structure Formula :- InChI Key :FLJGCEWUYSDKHA-UHFFFAOYSA-N
M.W : 220.22 Pubchem ID :43119010
Synonyms :

Calculated chemistry of [ 1037130-77-0 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 5
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 57.51
TPSA : 60.44 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.32 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.56
Log Po/w (XLOGP3) : 1.87
Log Po/w (WLOGP) : 1.31
Log Po/w (MLOGP) : 0.96
Log Po/w (SILICOS-IT) : 2.38
Consensus Log Po/w : 1.62

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.33
Solubility : 1.03 mg/ml ; 0.00467 mol/l
Class : Soluble
Log S (Ali) : -2.76
Solubility : 0.382 mg/ml ; 0.00173 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.17
Solubility : 0.149 mg/ml ; 0.000675 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.75

Safety of [ 1037130-77-0 ]

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:
Same Skeleton Products
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