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[ CAS No. 39665-12-8 ] {[proInfo.proName]}

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Chemical Structure| 39665-12-8
Chemical Structure| 39665-12-8
Structure of 39665-12-8 * Storage: {[proInfo.prStorage]}

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Product Details of [ 39665-12-8 ]

CAS No. :39665-12-8 MDL No. :MFCD00151035
Formula : C6H16N2O3 Boiling Point : -
Linear Structure Formula :- InChI Key :HZRUTVAFDWTKGD-JEDNCBNOSA-N
M.W : 164.20 Pubchem ID :16211825
Synonyms :

Calculated chemistry of [ 39665-12-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.83
Num. rotatable bonds : 5
Num. H-bond acceptors : 5.0
Num. H-bond donors : 4.0
Molar Refractivity : 41.19
TPSA : 98.57 ?2

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) : -9.8 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.12
Log Po/w (XLOGP3) : -3.52
Log Po/w (WLOGP) : -0.54
Log Po/w (MLOGP) : -3.5
Log Po/w (SILICOS-IT) : -0.72
Consensus Log Po/w : -1.43

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : 1.69
Solubility : 8030.0 mg/ml ; 48.9 mol/l
Class : Highly soluble
Log S (Ali) : 2.03
Solubility : 17700.0 mg/ml ; 108.0 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.18
Solubility : 108.0 mg/ml ; 0.658 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.85

Safety of [ 39665-12-8 ]

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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