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[ CAS No. 858516-69-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 858516-69-5
Chemical Structure| 858516-69-5
Chemical Structure| 858516-69-5
Structure of 858516-69-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 858516-69-5 ]

CAS No. :858516-69-5 MDL No. :MFCD06761692
Formula : C7H4Cl2N2 Boiling Point : -
Linear Structure Formula :- InChI Key :ZAHCPJDXWPIZSL-UHFFFAOYSA-N
M.W : 187.03 Pubchem ID :24213814
Synonyms :

Calculated chemistry of [ 858516-69-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 45.21
TPSA : 17.3 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) : -5.3 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.05
Log Po/w (XLOGP3) : 3.02
Log Po/w (WLOGP) : 2.64
Log Po/w (MLOGP) : 1.9
Log Po/w (SILICOS-IT) : 2.22
Consensus Log Po/w : 2.37

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.51
Solubility : 0.0581 mg/ml ; 0.000311 mol/l
Class : Soluble
Log S (Ali) : -3.05
Solubility : 0.167 mg/ml ; 0.000895 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.32
Solubility : 0.0897 mg/ml ; 0.00048 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.69

Safety of [ 858516-69-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338-P310 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:
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