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[ CAS No. 1139-83-9 ] {[proInfo.proName]}

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Chemical Structure| 1139-83-9
Chemical Structure| 1139-83-9
Structure of 1139-83-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 1139-83-9 ]

CAS No. :1139-83-9 MDL No. :MFCD00034338
Formula : C13H8O3 Boiling Point : -
Linear Structure Formula :- InChI Key :WXUQMTRHPNOXBV-UHFFFAOYSA-N
M.W : 212.20 Pubchem ID :5380406
Synonyms :
NSC 94726;3-hydroxy Urolithin
Chemical Name :3-Hydroxy-6H-benzo[c]chromen-6-one

Calculated chemistry of [ 1139-83-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 14
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 62.01
TPSA : 50.44 ?2

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) : -5.69 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.81
Log Po/w (XLOGP3) : 2.68
Log Po/w (WLOGP) : 2.65
Log Po/w (MLOGP) : 2.26
Log Po/w (SILICOS-IT) : 2.98
Consensus Log Po/w : 2.48

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.49
Solubility : 0.0684 mg/ml ; 0.000322 mol/l
Class : Soluble
Log S (Ali) : -3.39
Solubility : 0.0862 mg/ml ; 0.000406 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.72
Solubility : 0.00406 mg/ml ; 0.0000191 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.75

Safety of [ 1139-83-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:
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