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[ CAS No. 1674399-54-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1674399-54-2
Chemical Structure| 1674399-54-2
Chemical Structure| 1674399-54-2
Structure of 1674399-54-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1674399-54-2 ]

CAS No. :1674399-54-2 MDL No. :MFCD31801943
Formula : C8H10N2O3 Boiling Point : -
Linear Structure Formula :- InChI Key :OFNRUSMXMMASRZ-UHFFFAOYSA-N
M.W : 182.18 Pubchem ID :137795641
Synonyms :

Calculated chemistry of [ 1674399-54-2 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.38
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 45.53
TPSA : 72.05 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) : -7.42 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.54
Log Po/w (XLOGP3) : -0.01
Log Po/w (WLOGP) : -0.12
Log Po/w (MLOGP) : 0.25
Log Po/w (SILICOS-IT) : 1.51
Consensus Log Po/w : 0.63

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.04
Solubility : 16.6 mg/ml ; 0.091 mol/l
Class : Very soluble
Log S (Ali) : -1.05
Solubility : 16.1 mg/ml ; 0.0883 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.44
Solubility : 0.654 mg/ml ; 0.00359 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.18

Safety of [ 1674399-54-2 ]

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