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[ CAS No. 1118786-90-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1118786-90-5
Chemical Structure| 1118786-90-5
Chemical Structure| 1118786-90-5
Structure of 1118786-90-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1118786-90-5 ]

CAS No. :1118786-90-5 MDL No. :MFCD11858183
Formula : C7H11N3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :HWSNTMODDYZABZ-UHFFFAOYSA-N
M.W : 169.18 Pubchem ID :39872353
Synonyms :

Calculated chemistry of [ 1118786-90-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.43
Num. rotatable bonds : 3
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 42.69
TPSA : 70.26 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) : -7.57 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.94
Log Po/w (XLOGP3) : -0.33
Log Po/w (WLOGP) : -0.2
Log Po/w (MLOGP) : -0.99
Log Po/w (SILICOS-IT) : 0.44
Consensus Log Po/w : 0.17

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.85
Solubility : 23.7 mg/ml ; 0.14 mol/l
Class : Very soluble
Log S (Ali) : -0.68
Solubility : 35.0 mg/ml ; 0.207 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.95
Solubility : 1.91 mg/ml ; 0.0113 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.95

Safety of [ 1118786-90-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338-P310 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:
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