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[ CAS No. 6141-13-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 6141-13-5
Chemical Structure| 6141-13-5
Structure of 6141-13-5 * Storage: {[proInfo.prStorage]}

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Product Details of [ 6141-13-5 ]

CAS No. :6141-13-5 MDL No. :MFCD09959715
Formula : C8H5ClN2 Boiling Point : -
Linear Structure Formula :- InChI Key :WMPTYRGXBUYONY-UHFFFAOYSA-N
M.W : 164.59 Pubchem ID :74054
Synonyms :

Calculated chemistry of [ 6141-13-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 44.55
TPSA : 25.78 ?2

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) : -5.72 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.98
Log Po/w (XLOGP3) : 2.23
Log Po/w (WLOGP) : 2.28
Log Po/w (MLOGP) : 1.59
Log Po/w (SILICOS-IT) : 2.62
Consensus Log Po/w : 2.14

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.94
Solubility : 0.19 mg/ml ; 0.00115 mol/l
Class : Soluble
Log S (Ali) : -2.41
Solubility : 0.645 mg/ml ; 0.00392 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.94
Solubility : 0.0191 mg/ml ; 0.000116 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.33

Safety of [ 6141-13-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:
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