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[ CAS No. 1800490-20-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1800490-20-3
Chemical Structure| 1800490-20-3
Structure of 1800490-20-3 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 1800490-20-3 ]

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Product Details of [ 1800490-20-3 ]

CAS No. :1800490-20-3 MDL No. :
Formula : C42H57N3 Boiling Point : -
Linear Structure Formula :- InChI Key :YTOJQINCVIPMHO-UHFFFAOYSA-N
M.W : 603.92 Pubchem ID :122376275
Synonyms :

Calculated chemistry of [ 1800490-20-3 ]

Physicochemical Properties

Num. heavy atoms : 45
Num. arom. heavy atoms : 24
Fraction Csp3 : 0.43
Num. rotatable bonds : 9
Num. H-bond acceptors : 0.0
Num. H-bond donors : 3.0
Molar Refractivity : 203.44
TPSA : 78.06 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) : -1.8 cm/s

Lipophilicity

Log Po/w (iLOGP) : 6.03
Log Po/w (XLOGP3) : 11.52
Log Po/w (WLOGP) : 12.2
Log Po/w (MLOGP) : 7.54
Log Po/w (SILICOS-IT) : 11.56
Consensus Log Po/w : 9.77

Druglikeness

Lipinski : 2.0
Ghose : None
Veber : 0.0
Egan : 1.0
Muegge : 2.0
Bioavailability Score : 0.17

Water Solubility

Log S (ESOL) : -10.64
Solubility : 0.0000000138 mg/ml ; 0.0 mol/l
Class : Insoluble
Log S (Ali) : -13.14
Solubility : 0.0 mg/ml ; 0.0 mol/l
Class : Insoluble
Log S (SILICOS-IT) : -13.5
Solubility : 0.0 mg/ml ; 0.0 mol/l
Class : Insoluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 4.36

Safety of [ 1800490-20-3 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1800490-20-3 ]

* 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 [ 1800490-20-3 ]

[ 1800490-20-3 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 1800490-25-8 ]
  • [ 1800490-20-3 ]
YieldReaction ConditionsOperation in experiment
27% Stage #1: C81H81N3 With hydrogenchloride In tetrahydrofuran; water at 60℃; for 3h; Stage #2: With potassium hydroxide In diethyl ether; water at 20℃; for 1h;
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