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[ CAS No. 1638761-56-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1638761-56-4
Chemical Structure| 1638761-56-4
Chemical Structure| 1638761-56-4
Structure of 1638761-56-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1638761-56-4 ]

CAS No. :1638761-56-4 MDL No. :MFCD27987377
Formula : C7H6BrN3 Boiling Point : -
Linear Structure Formula :- InChI Key :FMMVPJVZSROLKR-UHFFFAOYSA-N
M.W : 212.05 Pubchem ID :90453796
Synonyms :

Calculated chemistry of [ 1638761-56-4 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.14
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 46.49
TPSA : 30.71 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) : -6.66 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.01
Log Po/w (XLOGP3) : 1.31
Log Po/w (WLOGP) : 1.73
Log Po/w (MLOGP) : 1.27
Log Po/w (SILICOS-IT) : 1.62
Consensus Log Po/w : 1.59

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.59
Solubility : 0.551 mg/ml ; 0.0026 mol/l
Class : Soluble
Log S (Ali) : -1.56
Solubility : 5.9 mg/ml ; 0.0278 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.96
Solubility : 0.233 mg/ml ; 0.0011 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.55

Safety of [ 1638761-56-4 ]

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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