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[ CAS No. 1028206-58-7 ] {[proInfo.proName]}

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Chemical Structure| 1028206-58-7
Chemical Structure| 1028206-58-7
Structure of 1028206-58-7 * Storage: {[proInfo.prStorage]}

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Product Details of [ 1028206-58-7 ]

CAS No. :1028206-58-7 MDL No. :MFCD15144765
Formula : C34H45ClNO2PPd Boiling Point : -
Linear Structure Formula :((C6H11)2PC6H4C6H3(OCH3)2)PdCl(C6H4CH2CH2NH2) InChI Key :PKUBBTRMQUGGJP-UHFFFAOYSA-M
M.W : 672.57 Pubchem ID :71311105
Synonyms :

Calculated chemistry of [ 1028206-58-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 40
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.47
Num. rotatable bonds : 7
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 176.93
TPSA : 58.07 ?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) : -3.96 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 9.07
Log Po/w (WLOGP) : 5.03
Log Po/w (MLOGP) : 5.89
Log Po/w (SILICOS-IT) : 6.61
Consensus Log Po/w : 5.32

Druglikeness

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

Water Solubility

Log S (ESOL) : -9.48
Solubility : 0.000000221 mg/ml ; 0.0000000003 mol/l
Class : Poorly soluble
Log S (Ali) : -10.18
Solubility : 0.0000000442 mg/ml ; 0.0000000001 mol/l
Class : Insoluble
Log S (SILICOS-IT) : -11.87
Solubility : 0.0000000009 mg/ml ; 0.0 mol/l
Class : Insoluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 6.42

Safety of [ 1028206-58-7 ]

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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