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[ CAS No. 865836-87-9 ] {[proInfo.proName]}

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Chemical Structure| 865836-87-9
Chemical Structure| 865836-87-9
Structure of 865836-87-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 865836-87-9 ]

CAS No. :865836-87-9 MDL No. :MFCD08273057
Formula : C18H14O7 Boiling Point : -
Linear Structure Formula :- InChI Key :RRFZCJGLIHVKTK-UHFFFAOYSA-N
M.W : 342.30 Pubchem ID :56924544
Synonyms :

Calculated chemistry of [ 865836-87-9 ]

Physicochemical Properties

Num. heavy atoms : 25
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 7.0
Num. H-bond donors : 7.0
Molar Refractivity : 94.15
TPSA : 130.61 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) : -6.78 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.15
Log Po/w (XLOGP3) : 2.27
Log Po/w (WLOGP) : 3.32
Log Po/w (MLOGP) : 0.49
Log Po/w (SILICOS-IT) : 2.08
Consensus Log Po/w : 1.86

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.93
Solubility : 0.0407 mg/ml ; 0.000119 mol/l
Class : Soluble
Log S (Ali) : -4.65
Solubility : 0.00767 mg/ml ; 0.0000224 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.95
Solubility : 0.0382 mg/ml ; 0.000112 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 2.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.38

Safety of [ 865836-87-9 ]

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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