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[ CAS No. 6485-45-6 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 6485-45-6
Chemical Structure| 6485-45-6
Chemical Structure| 6485-45-6
Structure of 6485-45-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 6485-45-6 ]

CAS No. :6485-45-6 MDL No. :MFCD09953181
Formula : C6H13NO Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 115.17 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 6485-45-6 ]

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 36.64
TPSA : 21.26 Ų

Pharmacokinetics

GI absorption : Low
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) : -6.8 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.9
Log Po/w (XLOGP3) : 0.29
Log Po/w (WLOGP) : 0.0
Log Po/w (MLOGP) : 0.21
Log Po/w (SILICOS-IT) : 1.04
Consensus Log Po/w : 0.69

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.74
Solubility : 21.1 mg/ml ; 0.183 mol/l
Class : Very soluble
Log S (Ali) : -0.3
Solubility : 57.9 mg/ml ; 0.503 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.04
Solubility : 10.5 mg/ml ; 0.0914 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.0

Safety of [ 6485-45-6 ]

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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