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[ CAS No. 1779864-88-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1779864-88-8
Chemical Structure| 1779864-88-8
Chemical Structure| 1779864-88-8
Structure of 1779864-88-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1779864-88-8 ]

CAS No. :1779864-88-8 MDL No. :MFCD27921857
Formula : C8H4BrClN2 Boiling Point : -
Linear Structure Formula :- InChI Key :PXGBTWVJKJAAQS-UHFFFAOYSA-N
M.W : 243.49 Pubchem ID :73554686
Synonyms :

Calculated chemistry of [ 1779864-88-8 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 52.25
TPSA : 25.78 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) : -5.52 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.27
Log Po/w (XLOGP3) : 3.19
Log Po/w (WLOGP) : 3.05
Log Po/w (MLOGP) : 2.58
Log Po/w (SILICOS-IT) : 3.25
Consensus Log Po/w : 2.87

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.98
Solubility : 0.0257 mg/ml ; 0.000106 mol/l
Class : Soluble
Log S (Ali) : -3.4
Solubility : 0.0963 mg/ml ; 0.000396 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.8
Solubility : 0.00384 mg/ml ; 0.0000158 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.74

Safety of [ 1779864-88-8 ]

Signal Word:Warning Class:
Precautionary Statements:P233-P260-P261-P264-P270-P271-P280-P301+P312-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P322-P330-P332+P313-P337+P313-P340-P362-P363-P403-P403+P233-P405-P501 UN#:
Hazard Statements:H302-H312-H315-H319-H332-H335 Packing Group:
GHS Pictogram:
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