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[ CAS No. 99451-55-5 ]

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Chemical Structure| 99451-55-5
Chemical Structure| 99451-55-5
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Product Details of [ 99451-55-5 ]

CAS No. :99451-55-5 MDL No. :MFCD28502491
Formula : C6H5BrN4S Boiling Point : -
Linear Structure Formula :- InChI Key :N/A
M.W :245.10 g/mol Pubchem ID :13519865
Synonyms :

Calculated chemistry of of [ 99451-55-5 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.17
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 50.2
TPSA : 68.38 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) : -6.33 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.74
Log Po/w (XLOGP3) : 2.06
Log Po/w (WLOGP) : 1.61
Log Po/w (MLOGP) : 1.58
Log Po/w (SILICOS-IT) : 1.21
Consensus Log Po/w : 1.64

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.15
Solubility : 0.175 mg/ml ; 0.000714 mol/l
Class : Soluble
Log S (Ali) : -3.12
Solubility : 0.184 mg/ml ; 0.00075 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.7
Solubility : 0.492 mg/ml ; 0.00201 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.95

Safety of [ 99451-55-5 ]

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:
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