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[ CAS No. 94687-10-2 ] {[proInfo.proName]}

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Chemical Structure| 94687-10-2
Chemical Structure| 94687-10-2
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Product Details of [ 94687-10-2 ]

CAS No. :94687-10-2 MDL No. :MFCD28399424
Formula : C20H24O7 Boiling Point : -
Linear Structure Formula :- InChI Key :WXFAFGNQMYMUDX-UHFFFAOYSA-N
M.W : 376.40 Pubchem ID :15128072
Synonyms :

Calculated chemistry of [ 94687-10-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 27
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.35
Num. rotatable bonds : 10
Num. H-bond acceptors : 7.0
Num. H-bond donors : 1.0
Molar Refractivity : 98.57
TPSA : 83.45 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 : Yes
Log Kp (skin permeation) : -6.49 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.59
Log Po/w (XLOGP3) : 2.97
Log Po/w (WLOGP) : 2.43
Log Po/w (MLOGP) : 1.49
Log Po/w (SILICOS-IT) : 3.22
Consensus Log Po/w : 2.74

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.71
Solubility : 0.0728 mg/ml ; 0.000193 mol/l
Class : Soluble
Log S (Ali) : -4.39
Solubility : 0.0155 mg/ml ; 0.0000412 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.98
Solubility : 0.00391 mg/ml ; 0.0000104 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.91

Safety of [ 94687-10-2 ]

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