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[ CAS No. 77476-95-0 ] {[proInfo.proName]}

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Chemical Structure| 77476-95-0
Chemical Structure| 77476-95-0
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Product Details of [ 77476-95-0 ]

CAS No. :77476-95-0 MDL No. :MFCD00483159
Formula : C7H10BrN3 Boiling Point : -
Linear Structure Formula :- InChI Key :ZJQAKBVJJMKLEX-UHFFFAOYSA-N
M.W : 216.08 Pubchem ID :16427110
Synonyms :

Calculated chemistry of [ 77476-95-0 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.43
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 48.65
TPSA : 37.81 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) : -6.19 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.1
Log Po/w (XLOGP3) : 2.01
Log Po/w (WLOGP) : 1.87
Log Po/w (MLOGP) : 1.18
Log Po/w (SILICOS-IT) : 1.66
Consensus Log Po/w : 1.77

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.72
Solubility : 0.414 mg/ml ; 0.00192 mol/l
Class : Soluble
Log S (Ali) : -2.43
Solubility : 0.801 mg/ml ; 0.00371 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.39
Solubility : 0.0888 mg/ml ; 0.000411 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.85

Safety of [ 77476-95-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P305+P351+P338 UN#:N/A
Hazard Statements:H302-H319 Packing Group:N/A
GHS Pictogram:
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