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[ CAS No. 39741-62-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 39741-62-3
Chemical Structure| 39741-62-3
Structure of 39741-62-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 39741-62-3 ]

CAS No. :39741-62-3 MDL No. :MFCD00039081
Formula : C9H19ClN2O3 Boiling Point : -
Linear Structure Formula :- InChI Key :ZEPNUNKDKQACNC-RGMNGODLSA-N
M.W : 238.71 Pubchem ID :15602445
Synonyms :

Calculated chemistry of [ 39741-62-3 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.78
Num. rotatable bonds : 6
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 59.28
TPSA : 95.41 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) : -7.59 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.23
Log Po/w (WLOGP) : 0.72
Log Po/w (MLOGP) : 0.32
Log Po/w (SILICOS-IT) : -0.07
Consensus Log Po/w : 0.24

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.07
Solubility : 20.4 mg/ml ; 0.0853 mol/l
Class : Very soluble
Log S (Ali) : -1.79
Solubility : 3.84 mg/ml ; 0.0161 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.87
Solubility : 31.9 mg/ml ; 0.134 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.47

Safety of [ 39741-62-3 ]

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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