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[ CAS No. 1897826-70-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1897826-70-8
Chemical Structure| 1897826-70-8
Chemical Structure| 1897826-70-8
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Product Details of [ 1897826-70-8 ]

CAS No. :1897826-70-8 MDL No. :N/A
Formula : C13H9NO3S Boiling Point : -
Linear Structure Formula :- InChI Key :FUOGIAIWMVMESN-UHFFFAOYSA-N
M.W : 259.28 Pubchem ID :115110190
Synonyms :

Calculated chemistry of [ 1897826-70-8 ]

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 14
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 3.0
Molar Refractivity : 70.59
TPSA : 101.56 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.8 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.52
Log Po/w (XLOGP3) : 2.93
Log Po/w (WLOGP) : 3.3
Log Po/w (MLOGP) : 1.45
Log Po/w (SILICOS-IT) : 3.63
Consensus Log Po/w : 2.56

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.74
Solubility : 0.0475 mg/ml ; 0.000183 mol/l
Class : Soluble
Log S (Ali) : -4.72
Solubility : 0.00489 mg/ml ; 0.0000189 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.87
Solubility : 0.0348 mg/ml ; 0.000134 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.51

Safety of [ 1897826-70-8 ]

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