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[ CAS No. 1820704-11-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1820704-11-7
Chemical Structure| 1820704-11-7
Chemical Structure| 1820704-11-7
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Product Details of [ 1820704-11-7 ]

CAS No. :1820704-11-7 MDL No. :MFCD26940386
Formula : C9H9BrClFO Boiling Point : -
Linear Structure Formula :- InChI Key :MPXIZDDTUKNQCL-UHFFFAOYSA-N
M.W : 267.52 Pubchem ID :75486210
Synonyms :

Calculated chemistry of [ 1820704-11-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 55.22
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) : -5.01 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.91
Log Po/w (XLOGP3) : 4.11
Log Po/w (WLOGP) : 4.45
Log Po/w (MLOGP) : 4.14
Log Po/w (SILICOS-IT) : 4.07
Consensus Log Po/w : 3.93

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.3
Solubility : 0.0135 mg/ml ; 0.0000504 mol/l
Class : Moderately soluble
Log S (Ali) : -4.01
Solubility : 0.0261 mg/ml ; 0.0000977 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.71
Solubility : 0.00523 mg/ml ; 0.0000195 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.99

Safety of [ 1820704-11-7 ]

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