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[ CAS No. 1227577-96-9 ] {[proInfo.proName]}

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Chemical Structure| 1227577-96-9
Chemical Structure| 1227577-96-9
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Product Details of [ 1227577-96-9 ]

CAS No. :1227577-96-9 MDL No. :MFCD16610317
Formula : C5H3ClFNO Boiling Point : -
Linear Structure Formula :- InChI Key :QVGIUOWWUSXAMF-UHFFFAOYSA-N
M.W : 147.53 Pubchem ID :92042959
Synonyms :

Calculated chemistry of [ 1227577-96-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 31.23
TPSA : 33.12 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) : -6.09 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.29
Log Po/w (XLOGP3) : 1.56
Log Po/w (WLOGP) : 2.0
Log Po/w (MLOGP) : 0.85
Log Po/w (SILICOS-IT) : 2.01
Consensus Log Po/w : 1.54

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.23
Solubility : 0.867 mg/ml ; 0.00588 mol/l
Class : Soluble
Log S (Ali) : -1.87
Solubility : 2.01 mg/ml ; 0.0136 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.32
Solubility : 0.7 mg/ml ; 0.00474 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.78

Safety of [ 1227577-96-9 ]

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