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[ CAS No. 1360941-93-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1360941-93-0
Chemical Structure| 1360941-93-0
Chemical Structure| 1360941-93-0
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Product Details of [ 1360941-93-0 ]

CAS No. :1360941-93-0 MDL No. :MFCD26960149
Formula : C8H4BrN3 Boiling Point : -
Linear Structure Formula :- InChI Key :QQFNEIKLRWSDNY-UHFFFAOYSA-N
M.W : 222.04 Pubchem ID :76846248
Synonyms :

Calculated chemistry of [ 1360941-93-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 48.51
TPSA : 52.47 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) : -6.02 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.4
Log Po/w (XLOGP3) : 2.3
Log Po/w (WLOGP) : 2.2
Log Po/w (MLOGP) : 1.23
Log Po/w (SILICOS-IT) : 2.64
Consensus Log Po/w : 1.95

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.22
Solubility : 0.134 mg/ml ; 0.000602 mol/l
Class : Soluble
Log S (Ali) : -3.04
Solubility : 0.203 mg/ml ; 0.000912 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.86
Solubility : 0.0309 mg/ml ; 0.000139 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.79

Safety of [ 1360941-93-0 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:
Hazard Statements:H302-H312-H315-H319-H332-H335 Packing Group:
GHS Pictogram:
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