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[ CAS No. 111865-47-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 111865-47-5
Chemical Structure| 111865-47-5
Structure of 111865-47-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 111865-47-5 ]

CAS No. :111865-47-5 MDL No. :MFCD00134423
Formula : C10H16Br3N Boiling Point : -
Linear Structure Formula :- InChI Key :OQESKQAHRXOSMS-UHFFFAOYSA-N
M.W : 389.95 Pubchem ID :2756663
Synonyms :

Calculated chemistry of [ 111865-47-5 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.4
Num. rotatable bonds : 2
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 74.98
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -8.72 cm/s

Lipophilicity

Log Po/w (iLOGP) : -2.18
Log Po/w (XLOGP3) : -0.06
Log Po/w (WLOGP) : 0.44
Log Po/w (MLOGP) : 0.04
Log Po/w (SILICOS-IT) : 1.75
Consensus Log Po/w : 0.0

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.41
Solubility : 1.53 mg/ml ; 0.00394 mol/l
Class : Soluble
Log S (Ali) : 0.51
Solubility : 1260.0 mg/ml ; 3.24 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -4.0
Solubility : 0.039 mg/ml ; 0.0001 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.24

Safety of [ 111865-47-5 ]

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