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[ CAS No. 7170-36-7 ] {[proInfo.proName]}

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Chemical Structure| 7170-36-7
Chemical Structure| 7170-36-7
Structure of 7170-36-7 * Storage: {[proInfo.prStorage]}

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Product Details of [ 7170-36-7 ]

CAS No. :7170-36-7 MDL No. :MFCD00806109
Formula : C8H7NO4 Boiling Point : -
Linear Structure Formula :NC5H3(C(O)OCH3)(CO2H) InChI Key :VWIOMFMPIVMLIR-UHFFFAOYSA-N
M.W : 181.15 Pubchem ID :4019172
Synonyms :

Calculated chemistry of [ 7170-36-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 3
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 42.48
TPSA : 76.49 ?2

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) : -6.77 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.99
Log Po/w (XLOGP3) : 0.9
Log Po/w (WLOGP) : 0.57
Log Po/w (MLOGP) : -1.13
Log Po/w (SILICOS-IT) : 0.6
Consensus Log Po/w : 0.38

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.67
Solubility : 3.84 mg/ml ; 0.0212 mol/l
Class : Very soluble
Log S (Ali) : -2.09
Solubility : 1.47 mg/ml ; 0.0081 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.47
Solubility : 6.08 mg/ml ; 0.0336 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.73

Safety of [ 7170-36-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:
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