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[ CAS No. 261762-97-4 ] {[proInfo.proName]}

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Chemical Structure| 261762-97-4
Chemical Structure| 261762-97-4
Structure of 261762-97-4 * Storage: {[proInfo.prStorage]}

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Product Details of [ 261762-97-4 ]

CAS No. :261762-97-4 MDL No. :MFCD01631439
Formula : C8H6ClFO2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :NOKLOLLCDCEFAK-UHFFFAOYSA-N
M.W : 188.58 Pubchem ID :2773723
Synonyms :

Calculated chemistry of [ 261762-97-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 42.95
TPSA : 37.3 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.82 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.63
Log Po/w (XLOGP3) : 2.3
Log Po/w (WLOGP) : 2.53
Log Po/w (MLOGP) : 2.67
Log Po/w (SILICOS-IT) : 2.61
Consensus Log Po/w : 2.35

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.7
Solubility : 0.38 mg/ml ; 0.00201 mol/l
Class : Soluble
Log S (Ali) : -2.72
Solubility : 0.358 mg/ml ; 0.0019 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.07
Solubility : 0.159 mg/ml ; 0.000845 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.5

Safety of [ 261762-97-4 ]

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