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[ CAS No. 1137109-22-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1137109-22-8
Chemical Structure| 1137109-22-8
Structure of 1137109-22-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1137109-22-8 ]

CAS No. :1137109-22-8 MDL No. :MFCD20226950
Formula : C34H55N3O17 Boiling Point : -
Linear Structure Formula :- InChI Key :DUKFGPQZJAPKMG-UHFFFAOYSA-N
M.W : 777.81 Pubchem ID :118986681
Synonyms :

Calculated chemistry of [ 1137109-22-8 ]

Physicochemical Properties

Num. heavy atoms : 54
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.76
Num. rotatable bonds : 39
Num. H-bond acceptors : 17.0
Num. H-bond donors : 1.0
Molar Refractivity : 190.41
TPSA : 222.46 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 : Yes
Log Kp (skin permeation) : -13.75 cm/s

Lipophilicity

Log Po/w (iLOGP) : 6.58
Log Po/w (XLOGP3) : -3.81
Log Po/w (WLOGP) : -2.18
Log Po/w (MLOGP) : -4.02
Log Po/w (SILICOS-IT) : 3.44
Consensus Log Po/w : 0.0

Druglikeness

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

Water Solubility

Log S (ESOL) : 0.31
Solubility : 1590.0 mg/ml ; 2.05 mol/l
Class : Highly soluble
Log S (Ali) : -0.27
Solubility : 418.0 mg/ml ; 0.538 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -6.1
Solubility : 0.000612 mg/ml ; 0.000000787 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 6.1

Safety of [ 1137109-22-8 ]

Signal Word:Warning Class:
Precautionary Statements:P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313 UN#:
Hazard Statements:H315-H319 Packing Group:
GHS Pictogram:
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