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[ CAS No. 29700-22-9 ] {[proInfo.proName]}

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Chemical Structure| 29700-22-9
Chemical Structure| 29700-22-9
Structure of 29700-22-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 29700-22-9 ]

CAS No. :29700-22-9 MDL No. :MFCD11974969
Formula : C14H12O4 Boiling Point : -
Linear Structure Formula :- InChI Key :PDHAOJSHSJQANO-OWOJBTEDSA-N
M.W : 244.24 Pubchem ID :5281717
Synonyms :
trans-Oxyresveratrol;trans-2',3,4',5-Tetramethoxystilbene
Chemical Name :(E)-4-(3,5-Dihydroxystyryl)benzene-1,3-diol

Calculated chemistry of [ 29700-22-9 ]

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 4.0
Molar Refractivity : 69.9
TPSA : 80.92 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.82 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.44
Log Po/w (XLOGP3) : 2.77
Log Po/w (WLOGP) : 2.46
Log Po/w (MLOGP) : 1.67
Log Po/w (SILICOS-IT) : 2.08
Consensus Log Po/w : 2.08

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.46
Solubility : 0.0845 mg/ml ; 0.000346 mol/l
Class : Soluble
Log S (Ali) : -4.12
Solubility : 0.0183 mg/ml ; 0.000075 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -2.71
Solubility : 0.475 mg/ml ; 0.00195 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.36

Safety of [ 29700-22-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P305+P351+P338 UN#:N/A
Hazard Statements:H319 Packing Group:N/A
GHS Pictogram:
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