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Product Details of [ 1883347-32-7 ]

CAS No. :1883347-32-7 MDL No. :MFCD29075655
Formula : C13H14O5 Boiling Point : -
Linear Structure Formula :- InChI Key :FDEYOJNKVOZUEW-UHFFFAOYSA-N
M.W : 250.25 Pubchem ID :117587674
Synonyms :

Calculated chemistry of [ 1883347-32-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.38
Num. rotatable bonds : 6
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 63.7
TPSA : 72.83 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) : 2.06
Log Po/w (XLOGP3) : 2.16
Log Po/w (WLOGP) : 2.04
Log Po/w (MLOGP) : 1.71
Log Po/w (SILICOS-IT) : 2.08
Consensus Log Po/w : 2.01

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.6
Solubility : 0.624 mg/ml ; 0.00249 mol/l
Class : Soluble
Log S (Ali) : -3.32
Solubility : 0.119 mg/ml ; 0.000476 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.6
Solubility : 0.631 mg/ml ; 0.00252 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.16

Safety of [ 1883347-32-7 ]

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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