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[ CAS No. 946525-30-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 946525-30-0
Chemical Structure| 946525-30-0
Structure of 946525-30-0 * Storage: {[proInfo.prStorage]}

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Product Details of [ 946525-30-0 ]

CAS No. :946525-30-0 MDL No. :MFCD11044842
Formula : C7H6BrIO Boiling Point : No data available
Linear Structure Formula :- InChI Key :WDXHGFYJUQMFDV-UHFFFAOYSA-N
M.W : 312.93 Pubchem ID :53424372
Synonyms :

Calculated chemistry of [ 946525-30-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 52.99
TPSA : 20.23 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.52 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.11
Log Po/w (XLOGP3) : 2.38
Log Po/w (WLOGP) : 2.39
Log Po/w (MLOGP) : 3.17
Log Po/w (SILICOS-IT) : 3.32
Consensus Log Po/w : 2.68

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.66
Solubility : 0.0688 mg/ml ; 0.00022 mol/l
Class : Soluble
Log S (Ali) : -2.45
Solubility : 1.12 mg/ml ; 0.00358 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.01
Solubility : 0.0304 mg/ml ; 0.0000973 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.84

Safety of [ 946525-30-0 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:
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