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[ CAS No. 867130-83-4 ] {[proInfo.proName]}

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Chemical Structure| 867130-83-4
Chemical Structure| 867130-83-4
Structure of 867130-83-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 867130-83-4 ]

CAS No. :867130-83-4 MDL No. :MFCD28099463
Formula : C10H8ClN3O Boiling Point : -
Linear Structure Formula :- InChI Key :NTWANLJJEPZCRO-UHFFFAOYSA-N
M.W : 221.64 Pubchem ID :84819929
Synonyms :

Calculated chemistry of [ 867130-83-4 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 59.25
TPSA : 60.91 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) : -6.52 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.74
Log Po/w (XLOGP3) : 1.6
Log Po/w (WLOGP) : 1.48
Log Po/w (MLOGP) : 1.82
Log Po/w (SILICOS-IT) : 1.44
Consensus Log Po/w : 1.62

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.75
Solubility : 0.396 mg/ml ; 0.00179 mol/l
Class : Soluble
Log S (Ali) : -2.49
Solubility : 0.716 mg/ml ; 0.00323 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.52
Solubility : 0.0676 mg/ml ; 0.000305 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.24

Safety of [ 867130-83-4 ]

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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