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Product Details of [ 500577-51-5 ]

CAS No. :500577-51-5 MDL No. :MFCD20488083
Formula : C29H42F3N9O9 Boiling Point : -
Linear Structure Formula :- InChI Key :WHCQIPJAWCYHFT-HXSCNMCGSA-N
M.W : 717.69 Pubchem ID :91759592
Synonyms :
Cyclo
Chemical Name :2-((2S,5R,8S,11S)-8-(4-Aminobutyl)-5-benzyl-11-(3-guanidinopropyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentaazacyclopentadecan-2-yl)acetic acid Trifluoroacetate (1:1)

Calculated chemistry of [ 500577-51-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 50
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.52
Num. rotatable bonds : 14
Num. H-bond acceptors : 14.0
Num. H-bond donors : 11.0
Molar Refractivity : 187.29
TPSA : 308.02 Ų

Pharmacokinetics

GI absorption : Low
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) : -13.08 cm/s

Lipophilicity

Log Po/w (iLOGP) : -0.52
Log Po/w (XLOGP3) : -3.38
Log Po/w (WLOGP) : -2.84
Log Po/w (MLOGP) : -2.32
Log Po/w (SILICOS-IT) : -0.9
Consensus Log Po/w : -1.99

Druglikeness

Lipinski : 3.0
Ghose : None
Veber : 2.0
Egan : 1.0
Muegge : 5.0
Bioavailability Score : 0.17

Water Solubility

Log S (ESOL) : -1.33
Solubility : 33.9 mg/ml ; 0.0473 mol/l
Class : Very soluble
Log S (Ali) : -2.51
Solubility : 2.21 mg/ml ; 0.00307 mol/l
Class : Soluble
Log S (SILICOS-IT) : -6.1
Solubility : 0.000571 mg/ml ; 0.000000796 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 5.94

Safety of [ 500577-51-5 ]

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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2-((2S,5R,8S,11S)-8-(4-Aminobutyl)-5-benzyl-11-(3-guanidinopropyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentaazacyclopentadecan-2-yl)acetic acid

Reason: Salt

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