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Product Details of [ 6725-44-6 ]

CAS No. :6725-44-6 MDL No. :MFCD00800680
Formula : C9H8Cl2O2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :FWVOAIHAIWHHDM-UHFFFAOYSA-N
M.W : 219.07 Pubchem ID :1268257
Synonyms :

Calculated chemistry of [ 6725-44-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 52.33
TPSA : 26.3 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) : -5.21 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.52
Log Po/w (XLOGP3) : 3.42
Log Po/w (WLOGP) : 2.71
Log Po/w (MLOGP) : 3.11
Log Po/w (SILICOS-IT) : 3.32
Consensus Log Po/w : 3.02

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.5
Solubility : 0.0699 mg/ml ; 0.000319 mol/l
Class : Soluble
Log S (Ali) : -3.65
Solubility : 0.0488 mg/ml ; 0.000223 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.12
Solubility : 0.0167 mg/ml ; 0.0000762 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.53

Safety of [ 6725-44-6 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 6725-44-6 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 6725-44-6 ]
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