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[ CAS No. 131-17-9 ] {[proInfo.proName]}

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Chemical Structure| 131-17-9
Chemical Structure| 131-17-9
Structure of 131-17-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 131-17-9 ]

CAS No. :131-17-9 MDL No. :MFCD00008646
Formula : C14H14O4 Boiling Point : -
Linear Structure Formula :- InChI Key :QUDWYFHPNIMBFC-UHFFFAOYSA-N
M.W : 246.26 Pubchem ID :8560
Synonyms :

Calculated chemistry of [ 131-17-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 8
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 67.28
TPSA : 52.6 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.51 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.78
Log Po/w (XLOGP3) : 3.23
Log Po/w (WLOGP) : 2.37
Log Po/w (MLOGP) : 2.76
Log Po/w (SILICOS-IT) : 3.14
Consensus Log Po/w : 2.86

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.12
Solubility : 0.187 mg/ml ; 0.000758 mol/l
Class : Soluble
Log S (Ali) : -4.01
Solubility : 0.0242 mg/ml ; 0.0000983 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.48
Solubility : 0.081 mg/ml ; 0.000329 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.13

Safety of [ 131-17-9 ]

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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