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[ CAS No. 69630-60-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 69630-60-0
Chemical Structure| 69630-60-0
Structure of 69630-60-0 * Storage: {[proInfo.prStorage]}

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Product Details of [ 69630-60-0 ]

CAS No. :69630-60-0 MDL No. :MFCD00070385
Formula : C6H14ClNO2S Boiling Point : No data available
Linear Structure Formula :NH2CH(CH2CH2SCH3)COOCH3·HCl InChI Key :MEVUPUNLVKELNV-NUBCRITNSA-N
M.W : 199.70 Pubchem ID :12888616
Synonyms :
Chemical Name :H-D-Met-OMe.HCl

Calculated chemistry of [ 69630-60-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.83
Num. rotatable bonds : 5
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 49.5
TPSA : 77.62 ?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) : -6.77 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.05
Log Po/w (WLOGP) : 1.04
Log Po/w (MLOGP) : 0.75
Log Po/w (SILICOS-IT) : 0.37
Consensus Log Po/w : 0.64

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.41
Solubility : 7.78 mg/ml ; 0.0389 mol/l
Class : Very soluble
Log S (Ali) : -2.27
Solubility : 1.07 mg/ml ; 0.00536 mol/l
Class : Soluble
Log S (SILICOS-IT) : -0.94
Solubility : 22.7 mg/ml ; 0.114 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.64

Safety of [ 69630-60-0 ]

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