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[ CAS No. 485807-08-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 485807-08-7
Chemical Structure| 485807-08-7
Chemical Structure| 485807-08-7
Structure of 485807-08-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 485807-08-7 ]

CAS No. :485807-08-7 MDL No. :MFCD13174972
Formula : C6H8N2O3 Boiling Point : -
Linear Structure Formula :- InChI Key :AUERXJBPNRKJCS-UHFFFAOYSA-N
M.W : 156.14 Pubchem ID :12008779
Synonyms :

Calculated chemistry of [ 485807-08-7 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.33
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 36.99
TPSA : 78.35 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) : -6.85 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.61
Log Po/w (XLOGP3) : 0.57
Log Po/w (WLOGP) : 0.44
Log Po/w (MLOGP) : -0.18
Log Po/w (SILICOS-IT) : 0.26
Consensus Log Po/w : 0.54

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.31
Solubility : 7.73 mg/ml ; 0.0495 mol/l
Class : Very soluble
Log S (Ali) : -1.79
Solubility : 2.54 mg/ml ; 0.0163 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.35
Solubility : 7.02 mg/ml ; 0.045 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.59

Safety of [ 485807-08-7 ]

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