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[ CAS No. 1190316-58-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1190316-58-5
Chemical Structure| 1190316-58-5
Chemical Structure| 1190316-58-5
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Product Details of [ 1190316-58-5 ]

CAS No. :1190316-58-5 MDL No. :MFCD12963081
Formula : C9H8N2O3 Boiling Point : -
Linear Structure Formula :- InChI Key :SSSGDIBGXOASNO-UHFFFAOYSA-N
M.W : 192.17 Pubchem ID :53413116
Synonyms :

Calculated chemistry of [ 1190316-58-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.11
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 49.55
TPSA : 75.21 Ų

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) : -7.07 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.33
Log Po/w (XLOGP3) : 0.56
Log Po/w (WLOGP) : 1.27
Log Po/w (MLOGP) : -0.07
Log Po/w (SILICOS-IT) : 1.35
Consensus Log Po/w : 0.89

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.73
Solubility : 3.6 mg/ml ; 0.0187 mol/l
Class : Very soluble
Log S (Ali) : -1.71
Solubility : 3.73 mg/ml ; 0.0194 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.42
Solubility : 0.739 mg/ml ; 0.00385 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.69

Safety of [ 1190316-58-5 ]

Signal Word:Warning Class:
Precautionary Statements:P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313 UN#:
Hazard Statements:H315-H319 Packing Group:
GHS Pictogram:
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