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[ CAS No. 83410-15-5 ] {[proInfo.proName]}

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Chemical Structure| 83410-15-5
Chemical Structure| 83410-15-5
Structure of 83410-15-5 * Storage: {[proInfo.prStorage]}

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Product Details of [ 83410-15-5 ]

CAS No. :83410-15-5 MDL No. :MFCD09746251
Formula : C5H4ClIN2 Boiling Point : -
Linear Structure Formula :- InChI Key :PJJJWNAVCYJROL-UHFFFAOYSA-N
M.W : 254.46 Pubchem ID :12795369
Synonyms :

Calculated chemistry of [ 83410-15-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.2
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 44.73
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) : -6.28 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.96
Log Po/w (XLOGP3) : 2.21
Log Po/w (WLOGP) : 2.04
Log Po/w (MLOGP) : 1.49
Log Po/w (SILICOS-IT) : 2.99
Consensus Log Po/w : 2.14

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.3
Solubility : 0.127 mg/ml ; 0.000497 mol/l
Class : Soluble
Log S (Ali) : -2.39
Solubility : 1.05 mg/ml ; 0.00411 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.61
Solubility : 0.0625 mg/ml ; 0.000245 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.75

Safety of [ 83410-15-5 ]

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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