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[ CAS No. 1197300-24-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 1197300-24-5
Chemical Structure| 1197300-24-5
Chemical Structure| 1197300-24-5
Structure of 1197300-24-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1197300-24-5 ]

CAS No. :1197300-24-5 MDL No. :MFCD17169972
Formula : C18H14Cl2N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :IGRCWJPBLWGNPX-UHFFFAOYSA-N
M.W : 361.22 Pubchem ID :44605616
Synonyms :
CCDC;TGR5;MDK00245

Calculated chemistry of [ 1197300-24-5 ]

Physicochemical Properties

Num. heavy atoms : 24
Num. arom. heavy atoms : 17
Fraction Csp3 : 0.11
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 96.04
TPSA : 46.34 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.17 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.31
Log Po/w (XLOGP3) : 4.7
Log Po/w (WLOGP) : 5.23
Log Po/w (MLOGP) : 3.76
Log Po/w (SILICOS-IT) : 4.73
Consensus Log Po/w : 4.35

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.3
Solubility : 0.00181 mg/ml ; 0.000005 mol/l
Class : Moderately soluble
Log S (Ali) : -5.4
Solubility : 0.00143 mg/ml ; 0.00000397 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -7.52
Solubility : 0.000011 mg/ml ; 0.0000000304 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.17

Safety of [ 1197300-24-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H320-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1197300-24-5 ]

* 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 [ 1197300-24-5 ]
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