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[ CAS No. 886457-65-4 ] {[proInfo.proName]}

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Chemical Structure| 886457-65-4
Chemical Structure| 886457-65-4
Structure of 886457-65-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 886457-65-4 ]

CAS No. :886457-65-4 MDL No. :MFCD15142917
Formula : C10H12ClN3 Boiling Point : -
Linear Structure Formula :- InChI Key :YUVDXSXHWIREGT-UHFFFAOYSA-N
M.W : 209.68 Pubchem ID :54592925
Synonyms :

Calculated chemistry of [ 886457-65-4 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.1
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 58.2
TPSA : 43.84 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.63 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.33
Log Po/w (WLOGP) : 1.98
Log Po/w (MLOGP) : 1.04
Log Po/w (SILICOS-IT) : 1.12
Consensus Log Po/w : 1.09

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.43
Solubility : 0.784 mg/ml ; 0.00374 mol/l
Class : Soluble
Log S (Ali) : -1.85
Solubility : 2.95 mg/ml ; 0.0141 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.97
Solubility : 0.226 mg/ml ; 0.00108 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.42

Safety of [ 886457-65-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P305+P351+P338 UN#:N/A
Hazard Statements:H319 Packing Group:N/A
GHS Pictogram:
Same Skeleton Products
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