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[ CAS No. 1539960-58-1 ] {[proInfo.proName]}

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Chemical Structure| 1539960-58-1
Chemical Structure| 1539960-58-1
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Product Details of [ 1539960-58-1 ]

CAS No. :1539960-58-1 MDL No. :MFCD26598456
Formula : C11H9NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :JCSKCMNEUFYGKN-UHFFFAOYSA-N
M.W :203.19 Pubchem ID :83528398
Synonyms :

Calculated chemistry of [ 1539960-58-1 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.09
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 55.19
TPSA : 59.42 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) : -6.4 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.95
Log Po/w (XLOGP3) : 1.6
Log Po/w (WLOGP) : 1.94
Log Po/w (MLOGP) : -0.33
Log Po/w (SILICOS-IT) : 1.8
Consensus Log Po/w : 1.19

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.85

Water Solubility

Log S (ESOL) : -2.47
Solubility : 0.69 mg/ml ; 0.0034 mol/l
Class : Soluble
Log S (Ali) : -2.46
Solubility : 0.706 mg/ml ; 0.00347 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.21
Solubility : 0.126 mg/ml ; 0.000619 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.4

Safety of [ 1539960-58-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:
Same Skeleton Products
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