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[ CAS No. 1261840-81-6 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1261840-81-6
Chemical Structure| 1261840-81-6
Chemical Structure| 1261840-81-6
Structure of 1261840-81-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1261840-81-6 ]

CAS No. :1261840-81-6 MDL No. :MFCD11870176
Formula : C8H6BrIO2 Boiling Point : -
Linear Structure Formula :- InChI Key :FYAVLNMQBCJMLV-UHFFFAOYSA-N
M.W : 340.94 Pubchem ID :71743537
Synonyms :

Calculated chemistry of [ 1261840-81-6 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 58.14
TPSA : 26.3 Ų

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) : -6.16 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.47
Log Po/w (XLOGP3) : 3.12
Log Po/w (WLOGP) : 2.84
Log Po/w (MLOGP) : 3.52
Log Po/w (SILICOS-IT) : 3.34
Consensus Log Po/w : 3.06

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.16
Solubility : 0.0237 mg/ml ; 0.0000696 mol/l
Class : Moderately soluble
Log S (Ali) : -3.34
Solubility : 0.155 mg/ml ; 0.000456 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.24
Solubility : 0.0195 mg/ml ; 0.0000573 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.99

Safety of [ 1261840-81-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:
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