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[ CAS No. 1640117-38-9 ] {[proInfo.proName]}

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Chemical Structure| 1640117-38-9
Chemical Structure| 1640117-38-9
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Product Details of [ 1640117-38-9 ]

CAS No. :1640117-38-9 MDL No. :MFCD28795855
Formula : C10H9FO3 Boiling Point : -
Linear Structure Formula :- InChI Key :CAIWTFXQTNXSOY-UHFFFAOYSA-N
M.W : 196.18 Pubchem ID :121231779
Synonyms :

Calculated chemistry of [ 1640117-38-9 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.2
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 47.87
TPSA : 43.37 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) : -6.29 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.09
Log Po/w (XLOGP3) : 1.7
Log Po/w (WLOGP) : 2.24
Log Po/w (MLOGP) : 2.0
Log Po/w (SILICOS-IT) : 2.65
Consensus Log Po/w : 2.14

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.18
Solubility : 1.29 mg/ml ; 0.0066 mol/l
Class : Soluble
Log S (Ali) : -2.23
Solubility : 1.17 mg/ml ; 0.00594 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.11
Solubility : 0.152 mg/ml ; 0.000776 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.7

Safety of [ 1640117-38-9 ]

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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