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[ CAS No. 68578-79-0 ] {[proInfo.proName]}

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Chemical Structure| 68578-79-0
Chemical Structure| 68578-79-0
Structure of 68578-79-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 68578-79-0 ]

CAS No. :68578-79-0 MDL No. :MFCD28976010
Formula : C26H20O2 Boiling Point : -
Linear Structure Formula :- InChI Key :ZYIGFXHZSKIVOO-OCEACIFDSA-N
M.W : 364.44 Pubchem ID :25206179
Synonyms :

Calculated chemistry of [ 68578-79-0 ]

Physicochemical Properties

Num. heavy atoms : 28
Num. arom. heavy atoms : 24
Fraction Csp3 : 0.0
Num. rotatable bonds : 4
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 114.83
TPSA : 40.46 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -3.38 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.21
Log Po/w (XLOGP3) : 7.25
Log Po/w (WLOGP) : 6.11
Log Po/w (MLOGP) : 5.15
Log Po/w (SILICOS-IT) : 5.69
Consensus Log Po/w : 5.48

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 1.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -7.04
Solubility : 0.0000334 mg/ml ; 0.0000000918 mol/l
Class : Poorly soluble
Log S (Ali) : -7.92
Solubility : 0.00000434 mg/ml ; 0.0000000119 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -8.84
Solubility : 0.000000529 mg/ml ; 0.0000000014 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.53

Safety of [ 68578-79-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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