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[ CAS No. 1216309-40-8 ] {[proInfo.proName]}

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Chemical Structure| 1216309-40-8
Chemical Structure| 1216309-40-8
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Product Details of [ 1216309-40-8 ]

CAS No. :1216309-40-8 MDL No. :MFCD14540407
Formula : C8H8BrN3 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 226.07 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 1216309-40-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.12
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 52.26
TPSA : 43.32 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) : -5.9 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.88
Log Po/w (XLOGP3) : 2.51
Log Po/w (WLOGP) : 2.0
Log Po/w (MLOGP) : 1.58
Log Po/w (SILICOS-IT) : 1.32
Consensus Log Po/w : 1.86

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.38
Solubility : 0.0947 mg/ml ; 0.000419 mol/l
Class : Soluble
Log S (Ali) : -3.07
Solubility : 0.194 mg/ml ; 0.00086 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.97
Solubility : 0.24 mg/ml ; 0.00106 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.94

Safety of [ 1216309-40-8 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:
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