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[ CAS No. 874948-59-1 ] {[proInfo.proName]}

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Chemical Structure| 874948-59-1
Chemical Structure| 874948-59-1
Structure of 874948-59-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 874948-59-1 ]

CAS No. :874948-59-1 MDL No. :MFCD17676194
Formula : C32H21O4P Boiling Point : -
Linear Structure Formula :- InChI Key :RLPAIZCRXBEKDM-UHFFFAOYSA-N
M.W : 500.48 Pubchem ID :12151052
Synonyms :

Calculated chemistry of [ 874948-59-1 ]

Physicochemical Properties

Num. heavy atoms : 37
Num. arom. heavy atoms : 32
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 148.84
TPSA : 65.57 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -3.62 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.5
Log Po/w (XLOGP3) : 8.07
Log Po/w (WLOGP) : 8.87
Log Po/w (MLOGP) : 5.49
Log Po/w (SILICOS-IT) : 7.24
Consensus Log Po/w : 6.63

Druglikeness

Lipinski : 2.0
Ghose : None
Veber : 0.0
Egan : 1.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -8.54
Solubility : 0.00000146 mg/ml ; 0.0000000029 mol/l
Class : Poorly soluble
Log S (Ali) : -9.3
Solubility : 0.000000249 mg/ml ; 0.0000000005 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -12.04
Solubility : 0.0000000005 mg/ml ; 0.0 mol/l
Class : Insoluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 4.35

Safety of [ 874948-59-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:
Same Skeleton Products
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Reason: Optical isomers