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[ CAS No. 2349371-98-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 2349371-98-6
Chemical Structure| 2349371-98-6
Chemical Structure| 2349371-98-6
Structure of 2349371-98-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 2349371-98-6 ]

CAS No. :2349371-98-6 MDL No. :MFCD31924862
Formula : C8H6BrN3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :FYXCHRIDCPSENN-UHFFFAOYSA-N
M.W :256.06 Pubchem ID :138958435
Synonyms :

Calculated chemistry of [ 2349371-98-6 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 51.97
TPSA : 56.49 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) : -6.64 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.64
Log Po/w (XLOGP3) : 1.72
Log Po/w (WLOGP) : 1.28
Log Po/w (MLOGP) : 1.04
Log Po/w (SILICOS-IT) : 0.93
Consensus Log Po/w : 1.32

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.85
Solubility : 0.358 mg/ml ; 0.0014 mol/l
Class : Soluble
Log S (Ali) : -2.52
Solubility : 0.769 mg/ml ; 0.003 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.65
Solubility : 0.579 mg/ml ; 0.00226 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.98

Safety of [ 2349371-98-6 ]

Signal Word:Warning Class:
Precautionary Statements:P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313 UN#:
Hazard Statements:H315-H319 Packing Group:
GHS Pictogram:
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