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[ CAS No. 13991-08-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 13991-08-7
Chemical Structure| 13991-08-7
Structure of 13991-08-7 * Storage: {[proInfo.prStorage]}

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Product Details of [ 13991-08-7 ]

CAS No. :13991-08-7 MDL No. :MFCD00014081
Formula : C30H24P2 Boiling Point : No data available
Linear Structure Formula :(C6H4(P(C6H5)2)2) InChI Key :NFRYVRNCDXULEX-UHFFFAOYSA-N
M.W : 446.46 Pubchem ID :498379
Synonyms :

Calculated chemistry of [ 13991-08-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 32
Num. arom. heavy atoms : 30
Fraction Csp3 : 0.0
Num. rotatable bonds : 6
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 143.85
TPSA : 27.18 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -3.85 cm/s

Lipophilicity

Log Po/w (iLOGP) : 4.47
Log Po/w (XLOGP3) : 7.29
Log Po/w (WLOGP) : 5.2
Log Po/w (MLOGP) : 7.27
Log Po/w (SILICOS-IT) : 8.92
Consensus Log Po/w : 6.63

Druglikeness

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

Water Solubility

Log S (ESOL) : -7.5
Solubility : 0.0000142 mg/ml ; 0.0000000317 mol/l
Class : Poorly soluble
Log S (Ali) : -7.69
Solubility : 0.00000918 mg/ml ; 0.0000000206 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -12.56
Solubility : 0.0000000001 mg/ml ; 0.0 mol/l
Class : Insoluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 5.36

Safety of [ 13991-08-7 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:
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