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[ CAS No. 885532-41-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 885532-41-2
Chemical Structure| 885532-41-2
Chemical Structure| 885532-41-2
Structure of 885532-41-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 885532-41-2 ]

CAS No. :885532-41-2 MDL No. :MFCD08444534
Formula : C7H3BrCl2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :DVJHKDHDHAPDPH-UHFFFAOYSA-N
M.W : 269.91 Pubchem ID :16228023
Synonyms :

Calculated chemistry of [ 885532-41-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 51.12
TPSA : 37.3 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) : -5.53 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.73
Log Po/w (XLOGP3) : 3.4
Log Po/w (WLOGP) : 3.45
Log Po/w (MLOGP) : 3.5
Log Po/w (SILICOS-IT) : 3.19
Consensus Log Po/w : 3.06

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -3.96
Solubility : 0.0296 mg/ml ; 0.00011 mol/l
Class : Soluble
Log S (Ali) : -3.86
Solubility : 0.037 mg/ml ; 0.000137 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.86
Solubility : 0.0376 mg/ml ; 0.000139 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.64

Safety of [ 885532-41-2 ]

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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