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[ CAS No. 887568-21-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 887568-21-0
Chemical Structure| 887568-21-0
Chemical Structure| 887568-21-0
Structure of 887568-21-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 887568-21-0 ]

CAS No. :887568-21-0 MDL No. :MFCD07781861
Formula : C7H4ClIN2 Boiling Point : -
Linear Structure Formula :- InChI Key :FACZQDQCLWJVRB-UHFFFAOYSA-N
M.W : 278.48 Pubchem ID :24728466
Synonyms :

Calculated chemistry of [ 887568-21-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 53.82
TPSA : 28.68 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) : -5.99 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.52
Log Po/w (XLOGP3) : 2.83
Log Po/w (WLOGP) : 2.82
Log Po/w (MLOGP) : 2.61
Log Po/w (SILICOS-IT) : 3.63
Consensus Log Po/w : 2.68

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.95
Solubility : 0.0309 mg/ml ; 0.000111 mol/l
Class : Soluble
Log S (Ali) : -3.09
Solubility : 0.226 mg/ml ; 0.000813 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.47
Solubility : 0.00933 mg/ml ; 0.0000335 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.03

Safety of [ 887568-21-0 ]

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