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[ CAS No. 1956436-56-8 ] {[proInfo.proName]}

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Chemical Structure| 1956436-56-8
Chemical Structure| 1956436-56-8
Structure of 1956436-56-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1956436-56-8 ]

CAS No. :1956436-56-8 MDL No. :MFCD30180241
Formula : C11H22N2O4 Boiling Point : -
Linear Structure Formula :- InChI Key :QLDUAIKSZTULGY-QMMMGPOBSA-N
M.W : 246.30 Pubchem ID :121225740
Synonyms :

Calculated chemistry of [ 1956436-56-8 ]

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.82
Num. rotatable bonds : 9
Num. H-bond acceptors : 5.0
Num. H-bond donors : 3.0
Molar Refractivity : 63.98
TPSA : 101.65 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) : -9.23 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.02
Log Po/w (XLOGP3) : -2.01
Log Po/w (WLOGP) : 1.09
Log Po/w (MLOGP) : 0.61
Log Po/w (SILICOS-IT) : 0.29
Consensus Log Po/w : 0.4

Druglikeness

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

Water Solubility

Log S (ESOL) : 0.49
Solubility : 767.0 mg/ml ; 3.11 mol/l
Class : Highly soluble
Log S (Ali) : 0.4
Solubility : 619.0 mg/ml ; 2.51 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -1.52
Solubility : 7.44 mg/ml ; 0.0302 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.79

Safety of [ 1956436-56-8 ]

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:
Same Skeleton Products
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