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[ CAS No. 393553-55-4 ] 4-Bromo-6-methoxy-1H-indole

Cat. No.: A171194
Chemical Structure| 393553-55-4
Chemical Structure| 393553-55-4
Structure of 393553-55-4 * Storage: Keep in dark place,Inert atmosphere,Room temperature
Purity Size Price USA Stock *0-1 Day Global Stock *5-7 Days Quantity
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* Storage: Keep in dark place,Inert atmosphere,Room temperature

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Product Details of [ 393553-55-4 ]

CAS No. :393553-55-4 MDL No. :MFCD03095207
Formula : C9H8BrNO Boiling Point : -
Linear Structure Formula :- InChI Key :CZJYKEPYJHPVOD-UHFFFAOYSA-N
M.W : 226.07 Pubchem ID :24728026
Synonyms :

Calculated chemistry of [ 393553-55-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.11
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 52.49
TPSA : 25.02 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) : -5.75 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.13
Log Po/w (XLOGP3) : 2.71
Log Po/w (WLOGP) : 2.94
Log Po/w (MLOGP) : 1.95
Log Po/w (SILICOS-IT) : 3.17
Consensus Log Po/w : 2.58

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.44
Solubility : 0.0825 mg/ml ; 0.000365 mol/l
Class : Soluble
Log S (Ali) : -2.89
Solubility : 0.292 mg/ml ; 0.00129 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.27
Solubility : 0.0121 mg/ml ; 0.0000537 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.74

Safety of [ 393553-55-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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