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[ CAS No. 887433-64-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 887433-64-9
Chemical Structure| 887433-64-9
Chemical Structure| 887433-64-9
Structure of 887433-64-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 887433-64-9 ]

CAS No. :887433-64-9 MDL No. :MFCD08561181
Formula : C8H13BrN4 Boiling Point : -
Linear Structure Formula :- InChI Key :UWJSSGLQBDGUEP-UHFFFAOYSA-N
M.W : 245.12 Pubchem ID :5233586
Synonyms :

Calculated chemistry of [ 887433-64-9 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.5
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 56.35
TPSA : 41.05 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) : -6.91 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.33
Log Po/w (XLOGP3) : 1.25
Log Po/w (WLOGP) : 1.02
Log Po/w (MLOGP) : 0.64
Log Po/w (SILICOS-IT) : 0.95
Consensus Log Po/w : 1.24

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.22
Solubility : 1.46 mg/ml ; 0.00596 mol/l
Class : Soluble
Log S (Ali) : -1.71
Solubility : 4.78 mg/ml ; 0.0195 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.48
Solubility : 0.0806 mg/ml ; 0.000329 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.17

Safety of [ 887433-64-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:
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