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[ CAS No. 51749-83-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 51749-83-8
Chemical Structure| 51749-83-8
Structure of 51749-83-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 51749-83-8 ]

CAS No. :51749-83-8 MDL No. :MFCD00012048
Formula : C30H16Cl2 Boiling Point : -
Linear Structure Formula :- InChI Key :YONGNHJIWAYNLC-UHFFFAOYSA-N
M.W : 447.35 Pubchem ID :635032
Synonyms :

Calculated chemistry of [ 51749-83-8 ]

Physicochemical Properties

Num. heavy atoms : 32
Num. arom. heavy atoms : 26
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 136.32
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -2.13 cm/s

Lipophilicity

Log Po/w (iLOGP) : 4.87
Log Po/w (XLOGP3) : 9.72
Log Po/w (WLOGP) : 8.26
Log Po/w (MLOGP) : 8.11
Log Po/w (SILICOS-IT) : 9.3
Consensus Log Po/w : 8.05

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 1.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -9.34
Solubility : 0.000000205 mg/ml ; 0.0000000005 mol/l
Class : Poorly soluble
Log S (Ali) : -9.64
Solubility : 0.000000103 mg/ml ; 0.0000000002 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -12.06
Solubility : 0.0000000004 mg/ml ; 0.0 mol/l
Class : Insoluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.36

Safety of [ 51749-83-8 ]

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 [ 51749-83-8 ]

* 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 [ 51749-83-8 ]
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