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[ CAS No. 177480-81-8 ] {[proInfo.proName]}

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Chemical Structure| 177480-81-8
Chemical Structure| 177480-81-8
Structure of 177480-81-8 * Storage: {[proInfo.prStorage]}

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Product Details of [ 177480-81-8 ]

CAS No. :177480-81-8 MDL No. :MFCD00236589
Formula : C7H3BrClFO2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :TZFKKLGCVKORLS-UHFFFAOYSA-N
M.W : 253.45 Pubchem ID :2736225
Synonyms :

Calculated chemistry of [ 177480-81-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 46.07
TPSA : 37.3 ?2

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) : -5.81 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.64
Log Po/w (XLOGP3) : 2.87
Log Po/w (WLOGP) : 3.36
Log Po/w (MLOGP) : 3.36
Log Po/w (SILICOS-IT) : 2.98
Consensus Log Po/w : 2.84

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -3.52
Solubility : 0.0759 mg/ml ; 0.0003 mol/l
Class : Soluble
Log S (Ali) : -3.31
Solubility : 0.123 mg/ml ; 0.000487 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.52
Solubility : 0.076 mg/ml ; 0.0003 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.61

Safety of [ 177480-81-8 ]

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