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[ CAS No. 6975-44-6 ] {[proInfo.proName]}

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Chemical Structure| 6975-44-6
Chemical Structure| 6975-44-6
Structure of 6975-44-6 * Storage: {[proInfo.prStorage]}

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Product Details of [ 6975-44-6 ]

CAS No. :6975-44-6 MDL No. :MFCD00834976
Formula : C8H9NO4 Boiling Point : No data available
Linear Structure Formula :- InChI Key :QDHHLXABEXNRJX-UHFFFAOYSA-N
M.W : 183.16 Pubchem ID :54676837
Synonyms :

Calculated chemistry of [ 6975-44-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 3
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 44.37
TPSA : 79.65 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) : -6.53 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.68
Log Po/w (XLOGP3) : 1.25
Log Po/w (WLOGP) : 0.67
Log Po/w (MLOGP) : -0.08
Log Po/w (SILICOS-IT) : 0.58
Consensus Log Po/w : 0.82

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.91
Solubility : 2.27 mg/ml ; 0.0124 mol/l
Class : Very soluble
Log S (Ali) : -2.52
Solubility : 0.552 mg/ml ; 0.00301 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.36
Solubility : 8.07 mg/ml ; 0.0441 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.93

Safety of [ 6975-44-6 ]

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