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[ CAS No. 1309981-00-7 ] {[proInfo.proName]}

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Chemical Structure| 1309981-00-7
Chemical Structure| 1309981-00-7
Structure of 1309981-00-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1309981-00-7 ]

CAS No. :1309981-00-7 MDL No. :MFCD12026732
Formula : C7H7BBrClO3 Boiling Point : -
Linear Structure Formula :- InChI Key :QLIFWSMTZIXOGZ-UHFFFAOYSA-N
M.W : 265.30 Pubchem ID :44558164
Synonyms :

Calculated chemistry of [ 1309981-00-7 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 55.47
TPSA : 49.69 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.41 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.12
Log Po/w (WLOGP) : 0.79
Log Po/w (MLOGP) : 1.34
Log Po/w (SILICOS-IT) : 0.61
Consensus Log Po/w : 0.97

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.03
Solubility : 0.248 mg/ml ; 0.000933 mol/l
Class : Soluble
Log S (Ali) : -2.79
Solubility : 0.426 mg/ml ; 0.0016 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.89
Solubility : 0.345 mg/ml ; 0.0013 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.21

Safety of [ 1309981-00-7 ]

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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