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[ CAS No. 855254-76-1 ] {[proInfo.proName]}

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Chemical Structure| 855254-76-1
Chemical Structure| 855254-76-1
Structure of 855254-76-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 855254-76-1 ]

CAS No. :855254-76-1 MDL No. :MFCD21333033
Formula : C20H22O4 Boiling Point : -
Linear Structure Formula :- InChI Key :NQAJKEFVVKYKNC-UHFFFAOYSA-N
M.W : 326.39 Pubchem ID :66591620
Synonyms :

Calculated chemistry of [ 855254-76-1 ]

Physicochemical Properties

Num. heavy atoms : 24
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.3
Num. rotatable bonds : 7
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 93.98
TPSA : 52.6 Ų

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) : -4.94 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.93
Log Po/w (XLOGP3) : 4.72
Log Po/w (WLOGP) : 4.32
Log Po/w (MLOGP) : 4.13
Log Po/w (SILICOS-IT) : 5.19
Consensus Log Po/w : 4.46

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.75
Solubility : 0.00587 mg/ml ; 0.000018 mol/l
Class : Moderately soluble
Log S (Ali) : -5.55
Solubility : 0.000912 mg/ml ; 0.00000279 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.63
Solubility : 0.000077 mg/ml ; 0.000000236 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.61

Safety of [ 855254-76-1 ]

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:
Same Skeleton Products
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