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[ CAS No. 1211515-00-2 ] {[proInfo.proName]}

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Chemical Structure| 1211515-00-2
Chemical Structure| 1211515-00-2
Structure of 1211515-00-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1211515-00-2 ]

CAS No. :1211515-00-2 MDL No. :MFCD18257230
Formula : C6H4BrF2N Boiling Point : -
Linear Structure Formula :- InChI Key :RBKISNDTOFJWQZ-UHFFFAOYSA-N
M.W : 208.00 Pubchem ID :56604203
Synonyms :

Calculated chemistry of [ 1211515-00-2 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 37.0
TPSA : 12.89 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.79 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.75
Log Po/w (XLOGP3) : 2.5
Log Po/w (WLOGP) : 3.3
Log Po/w (MLOGP) : 2.18
Log Po/w (SILICOS-IT) : 2.9
Consensus Log Po/w : 2.52

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.08
Solubility : 0.172 mg/ml ; 0.000827 mol/l
Class : Soluble
Log S (Ali) : -2.42
Solubility : 0.798 mg/ml ; 0.00384 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.49
Solubility : 0.0673 mg/ml ; 0.000324 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.82

Safety of [ 1211515-00-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P305+P351+P338 UN#:N/A
Hazard Statements:H319 Packing Group:N/A
GHS Pictogram:
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