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[ CAS No. 1127442-82-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1127442-82-3
Chemical Structure| 1127442-82-3
Structure of 1127442-82-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1127442-82-3 ]

CAS No. :1127442-82-3 MDL No. :MFCD18086875
Formula : C25H19N3O3 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 409.44 Pubchem ID :-
Synonyms :
IWR-1-endo;endo-IWR 1

Calculated chemistry of [ 1127442-82-3 ]

Physicochemical Properties

Num. heavy atoms : 31
Num. arom. heavy atoms : 16
Fraction Csp3 : 0.2
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 120.33
TPSA : 79.37 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.72 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.25
Log Po/w (XLOGP3) : 2.93
Log Po/w (WLOGP) : 3.23
Log Po/w (MLOGP) : 2.97
Log Po/w (SILICOS-IT) : 2.72
Consensus Log Po/w : 3.02

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.34
Solubility : 0.0186 mg/ml ; 0.0000455 mol/l
Class : Moderately soluble
Log S (Ali) : -4.26
Solubility : 0.0226 mg/ml ; 0.0000552 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.34
Solubility : 0.000185 mg/ml ; 0.000000452 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 4.01

Safety of [ 1127442-82-3 ]

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

Application In Synthesis of [ 1127442-82-3 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 1127442-82-3 ]

[ 1127442-82-3 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 1127442-82-3 ]
  • (+/-)-4-((3aS,4R,7-S,7aR)-1-hydroxy-3-oxo-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindol-2(3H)-yl)-N-(quinolin-8-yl)benzamide [ No CAS ]
  • 2
  • [ 1127442-82-3 ]
  • 4-((3aR,4S,7R,7aS)-1-oxo-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindol-2(3H)-yl)-N-(quinolin-8-yl)benzamide [ No CAS ]
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