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[ CAS No. 2170451-48-4 ] {[proInfo.proName]}

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Chemical Structure| 2170451-48-4
Chemical Structure| 2170451-48-4
Structure of 2170451-48-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 2170451-48-4 ]

CAS No. :2170451-48-4 MDL No. :MFCD31700764
Formula : C30H20O4 Boiling Point : -
Linear Structure Formula :- InChI Key :UKOWOFJKLANHAG-UHFFFAOYSA-N
M.W : 444.48 Pubchem ID :134821675
Synonyms :

Calculated chemistry of [ 2170451-48-4 ]

Physicochemical Properties

Num. heavy atoms : 34
Num. arom. heavy atoms : 24
Fraction Csp3 : 0.0
Num. rotatable bonds : 8
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 132.34
TPSA : 68.28 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 : Yes
Log Kp (skin permeation) : -4.89 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.78
Log Po/w (XLOGP3) : 5.81
Log Po/w (WLOGP) : 5.94
Log Po/w (MLOGP) : 3.4
Log Po/w (SILICOS-IT) : 7.54
Consensus Log Po/w : 5.1

Druglikeness

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

Water Solubility

Log S (ESOL) : -6.25
Solubility : 0.00025 mg/ml ; 0.000000562 mol/l
Class : Poorly soluble
Log S (Ali) : -7.01
Solubility : 0.000043 mg/ml ; 0.0000000968 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -9.71
Solubility : 0.0000000861 mg/ml ; 0.0000000002 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 2.83

Safety of [ 2170451-48-4 ]

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:
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