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[ CAS No. 75946-24-6 ] {[proInfo.proName]}

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Chemical Structure| 75946-24-6
Chemical Structure| 75946-24-6
Structure of 75946-24-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 75946-24-6 ]

CAS No. :75946-24-6 MDL No. :MFCD17215345
Formula : C7H15NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :JHEDYGILOIBOTL-NTSWFWBYSA-N
M.W : 145.20 Pubchem ID :16211048
Synonyms :

Calculated chemistry of [ 75946-24-6 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.86
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 40.24
TPSA : 63.32 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) : -8.42 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.8
Log Po/w (XLOGP3) : -1.74
Log Po/w (WLOGP) : 0.83
Log Po/w (MLOGP) : 0.75
Log Po/w (SILICOS-IT) : 0.25
Consensus Log Po/w : 0.38

Druglikeness

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

Water Solubility

Log S (ESOL) : 0.62
Solubility : 605.0 mg/ml ; 4.17 mol/l
Class : Highly soluble
Log S (Ali) : 0.92
Solubility : 1220.0 mg/ml ; 8.41 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.55
Solubility : 40.6 mg/ml ; 0.28 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.02

Safety of [ 75946-24-6 ]

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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