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[ CAS No. 260057-49-6 ]

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Chemical Structure| 260057-49-6
Chemical Structure| 260057-49-6
Structure of 260057-49-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 260057-49-6 ]

CAS No. :260057-49-6 MDL No. :MFCD13186199
Formula : C7H10Cl2N2 Boiling Point : -
Linear Structure Formula :- InChI Key :CFIYHIGETXHGFM-UHFFFAOYSA-N
M.W :193.07 g/mol Pubchem ID :17903314
Synonyms :

Calculated chemistry of [ 260057-49-6 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 48.89
TPSA : 38.05 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) : -5.88 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.25
Log Po/w (WLOGP) : 1.95
Log Po/w (MLOGP) : 2.34
Log Po/w (SILICOS-IT) : 1.29
Consensus Log Po/w : 1.57

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.73
Solubility : 0.363 mg/ml ; 0.00188 mol/l
Class : Soluble
Log S (Ali) : -2.69
Solubility : 0.399 mg/ml ; 0.00207 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.1
Solubility : 0.154 mg/ml ; 0.0008 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.3

Safety of [ 260057-49-6 ]

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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