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[ CAS No. 850689-13-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 850689-13-3
Chemical Structure| 850689-13-3
Chemical Structure| 850689-13-3
Structure of 850689-13-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 850689-13-3 ]

CAS No. :850689-13-3 MDL No. :MFCD13186746
Formula : C7H9N3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :PLICIZFHDSQJEI-UHFFFAOYSA-N
M.W : 167.17 Pubchem ID :66997018
Synonyms :

Calculated chemistry of [ 850689-13-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 44.33
TPSA : 91.23 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) : -7.55 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.73
Log Po/w (XLOGP3) : -0.32
Log Po/w (WLOGP) : 0.05
Log Po/w (MLOGP) : -0.82
Log Po/w (SILICOS-IT) : -0.23
Consensus Log Po/w : -0.12

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.91
Solubility : 20.4 mg/ml ; 0.122 mol/l
Class : Very soluble
Log S (Ali) : -1.13
Solubility : 12.3 mg/ml ; 0.0733 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.38
Solubility : 7.03 mg/ml ; 0.0421 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.89

Safety of [ 850689-13-3 ]

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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