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[ CAS No. 170026-03-6 ] {[proInfo.proName]}

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Chemical Structure| 170026-03-6
Chemical Structure| 170026-03-6
Structure of 170026-03-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 170026-03-6 ]

CAS No. :170026-03-6 MDL No. :MFCD16619266
Formula : C7H12Br2N2O Boiling Point : -
Linear Structure Formula :- InChI Key :APANOJAEBUPKME-UHFFFAOYSA-N
M.W : 299.99 Pubchem ID :53416362
Synonyms :

Calculated chemistry of [ 170026-03-6 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.29
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 59.62
TPSA : 58.88 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.41 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.02
Log Po/w (WLOGP) : 1.79
Log Po/w (MLOGP) : 1.01
Log Po/w (SILICOS-IT) : 1.41
Consensus Log Po/w : 1.05

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.58
Solubility : 0.788 mg/ml ; 0.00263 mol/l
Class : Soluble
Log S (Ali) : -1.85
Solubility : 4.28 mg/ml ; 0.0143 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.35
Solubility : 1.33 mg/ml ; 0.00444 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.76

Safety of [ 170026-03-6 ]

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:
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