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[ CAS No. 939760-37-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 939760-37-9
Chemical Structure| 939760-37-9
Chemical Structure| 939760-37-9
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Product Details of [ 939760-37-9 ]

CAS No. :939760-37-9 MDL No. :MFCD08544502
Formula : C9H18N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :XTIGSUFOTRCYOO-UHFFFAOYSA-N
M.W : 186.25 Pubchem ID :16244613
Synonyms :

Calculated chemistry of [ 939760-37-9 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.89
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 54.49
TPSA : 55.56 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) : -7.17 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.35
Log Po/w (XLOGP3) : 0.37
Log Po/w (WLOGP) : 0.57
Log Po/w (MLOGP) : 0.56
Log Po/w (SILICOS-IT) : 0.12
Consensus Log Po/w : 0.79

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.96
Solubility : 20.2 mg/ml ; 0.109 mol/l
Class : Very soluble
Log S (Ali) : -1.1
Solubility : 14.7 mg/ml ; 0.0791 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.76
Solubility : 32.1 mg/ml ; 0.173 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.56

Safety of [ 939760-37-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:
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