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[ CAS No. 26328-04-1 ] {[proInfo.proName]}

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Chemical Structure| 26328-04-1
Chemical Structure| 26328-04-1
Structure of 26328-04-1 * Storage: {[proInfo.prStorage]}

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Product Details of [ 26328-04-1 ]

CAS No. :26328-04-1 MDL No. :MFCD01320526
Formula : C26H35N3O9 Boiling Point : -
Linear Structure Formula :- InChI Key :XSTJTOKYCAJVMJ-GVTSEVKNSA-N
M.W : 533.57 Pubchem ID :5282458
Synonyms :
MD-67350
Chemical Name :1-(4-(2-Oxo-2-(pyrrolidin-1-yl)ethyl)piperazin-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one maleate

Calculated chemistry of [ 26328-04-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 38
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.46
Num. rotatable bonds : 11
Num. H-bond acceptors : 10.0
Num. H-bond donors : 2.0
Molar Refractivity : 149.9
TPSA : 146.15 ?2

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) : -10.39 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.97
Log Po/w (XLOGP3) : -1.17
Log Po/w (WLOGP) : -0.05
Log Po/w (MLOGP) : -0.27
Log Po/w (SILICOS-IT) : 2.27
Consensus Log Po/w : 0.95

Druglikeness

Lipinski : 2.0
Ghose : None
Veber : 2.0
Egan : 1.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -1.8
Solubility : 8.42 mg/ml ; 0.0158 mol/l
Class : Very soluble
Log S (Ali) : -1.41
Solubility : 20.9 mg/ml ; 0.0392 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.31
Solubility : 0.264 mg/ml ; 0.000494 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.87

Safety of [ 26328-04-1 ]

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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[ 26328-04-1 ]

Chemical Structure| 23887-46-9

A881517[ 23887-46-9 ]

1-(4-(2-Oxo-2-(pyrrolidin-1-yl)ethyl)piperazin-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

Reason: Free-salt

; ;