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[ CAS No. 336182-07-1 ] {[proInfo.proName]}

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Chemical Structure| 336182-07-1
Chemical Structure| 336182-07-1
Structure of 336182-07-1 * Storage: {[proInfo.prStorage]}

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Product Details of [ 336182-07-1 ]

CAS No. :336182-07-1 MDL No. :MFCD01862854
Formula : C6H14ClNO2S Boiling Point : -
Linear Structure Formula :- InChI Key :DNNAMZKRVSJSSF-JEDNCBNOSA-N
M.W : 199.70 Pubchem ID :16211051
Synonyms :
Chemical Name :(R)-3-Amino-5-(methylthio)pentanoic acid hydrochloride

Calculated chemistry of [ 336182-07-1 ]      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 : 2.0
Molar Refractivity : 49.99
TPSA : 88.62 ?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) : -8.67 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : -1.62
Log Po/w (WLOGP) : 1.34
Log Po/w (MLOGP) : 0.75
Log Po/w (SILICOS-IT) : 0.23
Consensus Log Po/w : 0.14

Druglikeness

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

Water Solubility

Log S (ESOL) : 0.27
Solubility : 374.0 mg/ml ; 1.87 mol/l
Class : Highly soluble
Log S (Ali) : 0.27
Solubility : 371.0 mg/ml ; 1.86 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.65
Solubility : 45.1 mg/ml ; 0.226 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.52

Safety of [ 336182-07-1 ]

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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