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[ CAS No. 1500190-82-8 ]

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Chemical Structure| 1500190-82-8
Chemical Structure| 1500190-82-8
Structure of 1500190-82-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1500190-82-8 ]

CAS No. :1500190-82-8 MDL No. :MFCD26707796
Formula : C8H8BrN3 Boiling Point : -
Linear Structure Formula :- InChI Key :N/A
M.W :226.07 g/mol Pubchem ID :83526328
Synonyms :

Calculated chemistry of of [ 1500190-82-8 ]

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) : -5.93 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.93
Log Po/w (XLOGP3) : 2.47
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) : -3.35
Solubility : 0.1 mg/ml ; 0.000444 mol/l
Class : Soluble
Log S (Ali) : -3.02
Solubility : 0.214 mg/ml ; 0.000946 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 [ 1500190-82-8 ]

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:
Historical Records

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