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[ CAS No. 10128-91-3 ] {[proInfo.proName]}

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Chemical Structure| 10128-91-3
Chemical Structure| 10128-91-3
Structure of 10128-91-3 * Storage: {[proInfo.prStorage]}

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Product Details of [ 10128-91-3 ]

CAS No. :10128-91-3 MDL No. :MFCD00661282
Formula : C7H7NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :SILBTMNCGYLTOK-UHFFFAOYSA-N
M.W : 153.14 Pubchem ID :579028
Synonyms :

Calculated chemistry of [ 10128-91-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 38.34
TPSA : 59.16 ?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) : -7.04 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.4
Log Po/w (XLOGP3) : 0.27
Log Po/w (WLOGP) : 0.16
Log Po/w (MLOGP) : 0.2
Log Po/w (SILICOS-IT) : 1.34
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) : -1.23
Solubility : 8.99 mg/ml ; 0.0587 mol/l
Class : Very soluble
Log S (Ali) : -1.07
Solubility : 12.9 mg/ml ; 0.0844 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.99
Solubility : 1.56 mg/ml ; 0.0102 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.51

Safety of [ 10128-91-3 ]

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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