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[ CAS No. 914347-82-3 ] {[proInfo.proName]}

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Chemical Structure| 914347-82-3
Chemical Structure| 914347-82-3
Structure of 914347-82-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 914347-82-3 ]

CAS No. :914347-82-3 MDL No. :MFCD08460370
Formula : C8H10BrN3O Boiling Point : -
Linear Structure Formula :- InChI Key :OJLUWWFOZOXWOI-UHFFFAOYSA-N
M.W : 244.09 Pubchem ID :44558607
Synonyms :

Calculated chemistry of [ 914347-82-3 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.5
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 55.25
TPSA : 47.04 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) : -7.1 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.17
Log Po/w (XLOGP3) : 0.97
Log Po/w (WLOGP) : 0.6
Log Po/w (MLOGP) : 0.64
Log Po/w (SILICOS-IT) : 1.65
Consensus Log Po/w : 1.2

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.17
Solubility : 1.64 mg/ml ; 0.0067 mol/l
Class : Soluble
Log S (Ali) : -1.55
Solubility : 6.95 mg/ml ; 0.0285 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.18
Solubility : 0.161 mg/ml ; 0.000659 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.43

Safety of [ 914347-82-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:
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