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[ CAS No. 68803-79-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 68803-79-2
Chemical Structure| 68803-79-2
Structure of 68803-79-2 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 68803-79-2 ]

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Product Details of [ 68803-79-2 ]

CAS No. :68803-79-2 MDL No. :MFCD00191694
Formula : C40H30O4Rh Boiling Point : -
Linear Structure Formula :- InChI Key :QXGCTLAWFCYESK-UHFFFAOYSA-L
M.W : 677.57 Pubchem ID :21953522
Synonyms :

Calculated chemistry of [ 68803-79-2 ]

Physicochemical Properties

Num. heavy atoms : 45
Num. arom. heavy atoms : 36
Fraction Csp3 : 0.05
Num. rotatable bonds : 8
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 169.8
TPSA : 80.26 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -3.95 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 9.13
Log Po/w (WLOGP) : 5.54
Log Po/w (MLOGP) : 6.64
Log Po/w (SILICOS-IT) : 4.3
Consensus Log Po/w : 5.12

Druglikeness

Lipinski : 2.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.17

Water Solubility

Log S (ESOL) : -9.86
Solubility : 0.0000000942 mg/ml ; 0.0000000001 mol/l
Class : Poorly soluble
Log S (Ali) : -10.71
Solubility : 0.0000000132 mg/ml ; 0.0 mol/l
Class : Insoluble
Log S (SILICOS-IT) : -6.85
Solubility : 0.0000964 mg/ml ; 0.000000142 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 4.03

Safety of [ 68803-79-2 ]

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