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[ CAS No. 133155-82-5 ] {[proInfo.proName]}

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Chemical Structure| 133155-82-5
Chemical Structure| 133155-82-5
Structure of 133155-82-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 133155-82-5 ]

CAS No. :133155-82-5 MDL No. :MFCD11100670
Formula : C8H7NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :PSXKRBGWRMVIPG-UHFFFAOYSA-N
M.W : 165.15 Pubchem ID :10877473
Synonyms :

Calculated chemistry of [ 133155-82-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 40.9
TPSA : 56.26 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) : -6.95 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.1
Log Po/w (XLOGP3) : 0.5
Log Po/w (WLOGP) : 0.68
Log Po/w (MLOGP) : -0.28
Log Po/w (SILICOS-IT) : 1.35
Consensus Log Po/w : 0.67

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.35
Solubility : 7.36 mg/ml ; 0.0446 mol/l
Class : Very soluble
Log S (Ali) : -1.25
Solubility : 9.25 mg/ml ; 0.056 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.04
Solubility : 1.5 mg/ml ; 0.0091 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.57

Safety of [ 133155-82-5 ]

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