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[ CAS No. 854923-38-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 854923-38-9
Chemical Structure| 854923-38-9
Chemical Structure| 854923-38-9
Structure of 854923-38-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 854923-38-9 ]

CAS No. :854923-38-9 MDL No. :MFCD16610749
Formula : C8H5Br2N Boiling Point : -
Linear Structure Formula :- InChI Key :RXYMGJXOXIECHX-UHFFFAOYSA-N
M.W : 274.94 Pubchem ID :17955302
Synonyms :

Calculated chemistry of [ 854923-38-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 1.0
Molar Refractivity : 53.7
TPSA : 15.79 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.54 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.13
Log Po/w (XLOGP3) : 3.43
Log Po/w (WLOGP) : 3.69
Log Po/w (MLOGP) : 3.02
Log Po/w (SILICOS-IT) : 3.88
Consensus Log Po/w : 3.23

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.31
Solubility : 0.0134 mg/ml ; 0.0000489 mol/l
Class : Moderately soluble
Log S (Ali) : -3.44
Solubility : 0.0993 mg/ml ; 0.000361 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.99
Solubility : 0.00284 mg/ml ; 0.0000103 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.5

Safety of [ 854923-38-9 ]

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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