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[ CAS No. 1250241-63-4 ] {[proInfo.proName]}

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Chemical Structure| 1250241-63-4
Chemical Structure| 1250241-63-4
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Product Details of [ 1250241-63-4 ]

CAS No. :1250241-63-4 MDL No. :MFCD16040267
Formula : C8H9ClFNO Boiling Point : -
Linear Structure Formula :- InChI Key :BLNCONOUQXEUCP-UHFFFAOYSA-N
M.W : 189.62 Pubchem ID :14853292
Synonyms :

Calculated chemistry of [ 1250241-63-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 45.05
TPSA : 46.25 Ų

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) : -6.85 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.89
Log Po/w (XLOGP3) : 0.86
Log Po/w (WLOGP) : 1.57
Log Po/w (MLOGP) : 1.95
Log Po/w (SILICOS-IT) : 2.04
Consensus Log Po/w : 1.66

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.8
Solubility : 3.04 mg/ml ; 0.016 mol/l
Class : Very soluble
Log S (Ali) : -1.41
Solubility : 7.29 mg/ml ; 0.0385 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.81
Solubility : 0.291 mg/ml ; 0.00153 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.99

Safety of [ 1250241-63-4 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:
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