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[ CAS No. 213261-59-7 ] {[proInfo.proName]}

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Chemical Structure| 213261-59-7
Chemical Structure| 213261-59-7
Structure of 213261-59-7 * Storage: {[proInfo.prStorage]}

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Product Details of [ 213261-59-7 ]

CAS No. :213261-59-7 MDL No. :MFCD03235294
Formula : C14H12O3S2 Boiling Point : -
Linear Structure Formula :- InChI Key :KZENBFUSKMWCJF-UHFFFAOYSA-N
M.W : 292.37 Pubchem ID :374536
Synonyms :
NSC 652287;2,5-bis(5-hydroxymethyl-2-thienyl) Furan;Reactivation of p53 and Induction of Tumor Cell Apoptosis
Chemical Name :(5,5'-(Furan-2,5-diyl)bis(thiophene-5,2-diyl))dimethanol

Calculated chemistry of [ 213261-59-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 15
Fraction Csp3 : 0.14
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 77.59
TPSA : 110.08 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.64 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.76
Log Po/w (XLOGP3) : 2.04
Log Po/w (WLOGP) : 3.42
Log Po/w (MLOGP) : 1.02
Log Po/w (SILICOS-IT) : 5.52
Consensus Log Po/w : 2.95

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.26
Solubility : 0.161 mg/ml ; 0.000552 mol/l
Class : Soluble
Log S (Ali) : -3.98
Solubility : 0.0306 mg/ml ; 0.000105 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.84
Solubility : 0.00427 mg/ml ; 0.0000146 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.48

Safety of [ 213261-59-7 ]

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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