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[ CAS No. 937636-18-5 ] {[proInfo.proName]}

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Chemical Structure| 937636-18-5
Chemical Structure| 937636-18-5
Structure of 937636-18-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 937636-18-5 ]

CAS No. :937636-18-5 MDL No. :MFCD09836511
Formula : C9H9FO3 Boiling Point : -
Linear Structure Formula :- InChI Key :KEMYSTHNPDGPNS-UHFFFAOYSA-N
M.W : 184.16 Pubchem ID :16640912
Synonyms :

Calculated chemistry of [ 937636-18-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 43.81
TPSA : 46.53 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) : -6.72 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.03
Log Po/w (XLOGP3) : 0.99
Log Po/w (WLOGP) : 1.37
Log Po/w (MLOGP) : 1.79
Log Po/w (SILICOS-IT) : 1.98
Consensus Log Po/w : 1.63

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.75
Solubility : 3.28 mg/ml ; 0.0178 mol/l
Class : Very soluble
Log S (Ali) : -1.56
Solubility : 5.12 mg/ml ; 0.0278 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.58
Solubility : 0.481 mg/ml ; 0.00261 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.54

Safety of [ 937636-18-5 ]

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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