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[ CAS No. 2029185-29-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 2029185-29-1
Chemical Structure| 2029185-29-1
Structure of 2029185-29-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 2029185-29-1 ]

CAS No. :2029185-29-1 MDL No. :N/A
Formula : C26H18Br2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :WJPXEBNQQXFFKV-UHFFFAOYSA-N
M.W :522.23 Pubchem ID :132595750
Synonyms :

Calculated chemistry of [ 2029185-29-1 ]

Physicochemical Properties

Num. heavy atoms : 30
Num. arom. heavy atoms : 24
Fraction Csp3 : 0.0
Num. rotatable bonds : 4
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 130.23
TPSA : 40.46 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) : -3.36 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.92
Log Po/w (XLOGP3) : 8.63
Log Po/w (WLOGP) : 7.63
Log Po/w (MLOGP) : 6.29
Log Po/w (SILICOS-IT) : 7.03
Consensus Log Po/w : 6.7

Druglikeness

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

Water Solubility

Log S (ESOL) : -8.84
Solubility : 0.00000075 mg/ml ; 0.0000000014 mol/l
Class : Poorly soluble
Log S (Ali) : -9.36
Solubility : 0.00000023 mg/ml ; 0.0000000004 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -10.39
Solubility : 0.0000000214 mg/ml ; 0.0 mol/l
Class : Insoluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.73

Safety of [ 2029185-29-1 ]

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:
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