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[ CAS No. 887569-87-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 887569-87-1
Chemical Structure| 887569-87-1
Chemical Structure| 887569-87-1
Structure of 887569-87-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 887569-87-1 ]

CAS No. :887569-87-1 MDL No. :MFCD07781949
Formula : C7H5ClN2O Boiling Point : -
Linear Structure Formula :- InChI Key :BUJPBASKWWMBKI-UHFFFAOYSA-N
M.W : 168.58 Pubchem ID :135742462
Synonyms :

Calculated chemistry of [ 887569-87-1 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 43.13
TPSA : 48.91 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) : -6.03 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.67
Log Po/w (XLOGP3) : 1.83
Log Po/w (WLOGP) : 1.92
Log Po/w (MLOGP) : 1.11
Log Po/w (SILICOS-IT) : 2.19
Consensus Log Po/w : 1.55

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.64
Solubility : 0.383 mg/ml ; 0.00227 mol/l
Class : Soluble
Log S (Ali) : -2.48
Solubility : 0.562 mg/ml ; 0.00333 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.94
Solubility : 0.191 mg/ml ; 0.00114 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.68

Safety of [ 887569-87-1 ]

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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