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[ CAS No. 1881329-59-4 ]

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3d Animation Molecule Structure of 1881329-59-4
Chemical Structure| 1881329-59-4
Chemical Structure| 1881329-59-4
Structure of 1881329-59-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1881329-59-4 ]

CAS No. :1881329-59-4 MDL No. :MFCD29043814
Formula : C9H10BrClO Boiling Point : -
Linear Structure Formula :- InChI Key :QZUZJLGESNXVNK-UHFFFAOYSA-N
M.W :249.53 g/mol Pubchem ID :125116468
Synonyms :

Calculated chemistry of [ 1881329-59-4 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 3
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 55.26
TPSA : 9.23 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.9 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.04
Log Po/w (XLOGP3) : 4.11
Log Po/w (WLOGP) : 3.89
Log Po/w (MLOGP) : 3.73
Log Po/w (SILICOS-IT) : 3.8
Consensus Log Po/w : 3.72

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -4.15
Solubility : 0.0177 mg/ml ; 0.0000711 mol/l
Class : Moderately soluble
Log S (Ali) : -4.01
Solubility : 0.0244 mg/ml ; 0.0000977 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.81
Solubility : 0.00388 mg/ml ; 0.0000156 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.96

Safety of [ 1881329-59-4 ]

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