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[ CAS No. 87600-98-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 87600-98-4
Chemical Structure| 87600-98-4
Chemical Structure| 87600-98-4
Structure of 87600-98-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 87600-98-4 ]

CAS No. :87600-98-4 MDL No. :MFCD09909611
Formula : C5H2Cl2N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :KGBLYFGHJNGQBK-UHFFFAOYSA-N
M.W : 192.99 Pubchem ID :24820487
Synonyms :

Calculated chemistry of [ 87600-98-4 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 39.01
TPSA : 63.08 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) : -6.31 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.94
Log Po/w (XLOGP3) : 1.65
Log Po/w (WLOGP) : 1.48
Log Po/w (MLOGP) : 0.42
Log Po/w (SILICOS-IT) : 1.64
Consensus Log Po/w : 1.23

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.41
Solubility : 0.745 mg/ml ; 0.00386 mol/l
Class : Soluble
Log S (Ali) : -2.59
Solubility : 0.498 mg/ml ; 0.00258 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.26
Solubility : 1.06 mg/ml ; 0.00547 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.37

Safety of [ 87600-98-4 ]

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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