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[ CAS No. 19978-61-1 ] {[proInfo.proName]}

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Chemical Structure| 19978-61-1
Chemical Structure| 19978-61-1
Structure of 19978-61-1 * Storage: {[proInfo.prStorage]}

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Product Details of [ 19978-61-1 ]

CAS No. :19978-61-1 MDL No. :MFCD00015702
Formula : C26H24Cl2P2Pd Boiling Point : -
Linear Structure Formula :Cl2Pd((C6H5)2PCH2CH2P(C6H5)2) InChI Key :LDJXFZUGZASGIW-UHFFFAOYSA-L
M.W : 575.74 Pubchem ID :11071931
Synonyms :

Calculated chemistry of [ 19978-61-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 31
Num. arom. heavy atoms : 24
Fraction Csp3 : 0.08
Num. rotatable bonds : 4
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 139.46
TPSA : 27.18 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -4.5 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 7.48
Log Po/w (WLOGP) : 6.63
Log Po/w (MLOGP) : 6.69
Log Po/w (SILICOS-IT) : 6.2
Consensus Log Po/w : 5.4

Druglikeness

Lipinski : 2.0
Ghose : None
Veber : 0.0
Egan : 1.0
Muegge : 1.0
Bioavailability Score : 0.17

Water Solubility

Log S (ESOL) : -8.43
Solubility : 0.00000213 mg/ml ; 0.0000000037 mol/l
Class : Poorly soluble
Log S (Ali) : -7.88
Solubility : 0.00000752 mg/ml ; 0.0000000131 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -12.07
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 : 5.55

Safety of [ 19978-61-1 ]

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:
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