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[ CAS No. 6641-64-1 ] {[proInfo.proName]}

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Chemical Structure| 6641-64-1
Chemical Structure| 6641-64-1
Structure of 6641-64-1 * Storage: {[proInfo.prStorage]}

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Product Details of [ 6641-64-1 ]

CAS No. :6641-64-1 MDL No. :MFCD00007770
Formula : C6H4Cl2N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :FSGTULQLEVAYRS-UHFFFAOYSA-N
M.W : 207.01 Pubchem ID :81149
Synonyms :

Calculated chemistry of [ 6641-64-1 ]      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 : 49.69
TPSA : 71.84 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.63 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.37
Log Po/w (XLOGP3) : 2.72
Log Po/w (WLOGP) : 2.49
Log Po/w (MLOGP) : 1.48
Log Po/w (SILICOS-IT) : 0.3
Consensus Log Po/w : 1.67

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.14
Solubility : 0.15 mg/ml ; 0.000723 mol/l
Class : Soluble
Log S (Ali) : -3.88
Solubility : 0.0271 mg/ml ; 0.000131 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.66
Solubility : 0.456 mg/ml ; 0.0022 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.06

Safety of [ 6641-64-1 ]

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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