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[ CAS No. 1261454-55-0 ] {[proInfo.proName]}

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Chemical Structure| 1261454-55-0
Chemical Structure| 1261454-55-0
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Product Details of [ 1261454-55-0 ]

CAS No. :1261454-55-0 MDL No. :MFCD18413754
Formula : C9H6ClNO Boiling Point : -
Linear Structure Formula :- InChI Key :KFCUFKFKVHHCGF-UHFFFAOYSA-N
M.W : 179.60 Pubchem ID :64989297
Synonyms :

Calculated chemistry of [ 1261454-55-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 48.78
TPSA : 33.12 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) : -5.47 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.63
Log Po/w (XLOGP3) : 2.71
Log Po/w (WLOGP) : 2.59
Log Po/w (MLOGP) : 1.76
Log Po/w (SILICOS-IT) : 2.6
Consensus Log Po/w : 2.26

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.28
Solubility : 0.0948 mg/ml ; 0.000528 mol/l
Class : Soluble
Log S (Ali) : -3.06
Solubility : 0.157 mg/ml ; 0.000873 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.74
Solubility : 0.0327 mg/ml ; 0.000182 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.31

Safety of [ 1261454-55-0 ]

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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