Home Cart 0 Sign in  
X

[ CAS No. 115127-23-6 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 115127-23-6
Chemical Structure| 115127-23-6
Chemical Structure| 115127-23-6
Structure of 115127-23-6 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 115127-23-6 ]

Related Doc. of [ 115127-23-6 ]

Alternatived Products of [ 115127-23-6 ]

Product Details of [ 115127-23-6 ]

CAS No. :115127-23-6 MDL No. :MFCD28099580
Formula : C5H3BrN4 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 199.01 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 115127-23-6 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 38.48
TPSA : 43.08 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) : -6.97 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.38
Log Po/w (XLOGP3) : 0.76
Log Po/w (WLOGP) : 0.89
Log Po/w (MLOGP) : 0.97
Log Po/w (SILICOS-IT) : 0.78
Consensus Log Po/w : 0.95

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.22
Solubility : 1.2 mg/ml ; 0.00604 mol/l
Class : Soluble
Log S (Ali) : -1.24
Solubility : 11.3 mg/ml ; 0.0569 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.2
Solubility : 1.26 mg/ml ; 0.00635 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.97

Safety of [ 115127-23-6 ]

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:
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 115127-23-6 ]

Bromides

Chemical Structure| 1208657-07-1

[ 1208657-07-1 ]

6-Bromo-N-methylpyridazin-3-amine

Similarity: 0.67

Chemical Structure| 1159977-65-7

[ 1159977-65-7 ]

6-Bromoimidazo[1,2-b]pyridazine

Similarity: 0.61

Chemical Structure| 1123169-25-4

[ 1123169-25-4 ]

6-Bromo-2-methylpyridazin-3(2H)-one

Similarity: 0.59

Chemical Structure| 4922-68-3

[ 4922-68-3 ]

3-Bromo[1,2,4]triazolo[4,3-a]pyridine

Similarity: 0.54

Chemical Structure| 51355-94-3

[ 51355-94-3 ]

6-Bromopyridazin-3(2H)-one

Similarity: 0.54

Related Parent Nucleus of
[ 115127-23-6 ]

Other Aromatic Heterocycles

Chemical Structure| 28593-24-0

[ 28593-24-0 ]

6-Chloro-[1,2,4]triazolo[4,3-b]pyridazine

Similarity: 0.74

Chemical Structure| 33050-36-1

[ 33050-36-1 ]

3-Chloro-[1,2,4]triazolo[4,3-b]pyridazine

Similarity: 0.70

Chemical Structure| 1159977-65-7

[ 1159977-65-7 ]

6-Bromoimidazo[1,2-b]pyridazine

Similarity: 0.61

Chemical Structure| 4922-68-3

[ 4922-68-3 ]

3-Bromo[1,2,4]triazolo[4,3-a]pyridine

Similarity: 0.54

Chemical Structure| 116855-03-9

[ 116855-03-9 ]

3-Bromo-1-methyl-1H-pyrazolo[3,4-b]pyridine

Similarity: 0.53