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[ CAS No. 141396-28-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 141396-28-3
Chemical Structure| 141396-28-3
Structure of 141396-28-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 141396-28-3 ]

CAS No. :141396-28-3 MDL No. :MFCD00895735
Formula : C23H38N6O6S Boiling Point : -
Linear Structure Formula :- InChI Key :AIEZTKLTLCMZIA-CZSXTPSTSA-N
M.W : 526.65 Pubchem ID :92721
Synonyms :
MD-805 monohydrate;MCI-9038 monohydrate;Argipidine monohydrate
Chemical Name :(2R,4R)-1-((2S)-5-Guanidino-2-(3-methyl-1,2,3,4-tetrahydroquinoline-8-sulfonamido)pentanoyl)-4-methylpiperidine-2-carboxylic acid hydrate

Calculated chemistry of [ 141396-28-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 36
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.61
Num. rotatable bonds : 11
Num. H-bond acceptors : 8.0
Num. H-bond donors : 7.0
Molar Refractivity : 143.54
TPSA : 195.32 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -8.63 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.29
Log Po/w (XLOGP3) : 1.24
Log Po/w (WLOGP) : 0.98
Log Po/w (MLOGP) : -0.28
Log Po/w (SILICOS-IT) : 0.0
Consensus Log Po/w : 0.65

Druglikeness

Lipinski : 3.0
Ghose : None
Veber : 2.0
Egan : 1.0
Muegge : 2.0
Bioavailability Score : 0.17

Water Solubility

Log S (ESOL) : -3.28
Solubility : 0.274 mg/ml ; 0.00052 mol/l
Class : Soluble
Log S (Ali) : -4.94
Solubility : 0.00605 mg/ml ; 0.0000115 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.25
Solubility : 0.0298 mg/ml ; 0.0000566 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 5.24

Safety of [ 141396-28-3 ]

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