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[ CAS No. 870987-63-6 ] {[proInfo.proName]}

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Chemical Structure| 870987-63-6
Chemical Structure| 870987-63-6
Structure of 870987-63-6 * Storage: {[proInfo.prStorage]}

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Product Details of [ 870987-63-6 ]

CAS No. :870987-63-6 MDL No. :MFCD27952556
Formula : C42H34F16IrN4P Boiling Point : -
Linear Structure Formula :- InChI Key :ZUCAVAHGAUORTF-UHFFFAOYSA-N
M.W : 1121.91 Pubchem ID :138376498
Synonyms :

Calculated chemistry of [ 870987-63-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 64
Num. arom. heavy atoms : 24
Fraction Csp3 : 0.24
Num. rotatable bonds : 4
Num. H-bond acceptors : 16.0
Num. H-bond donors : 0.0
Molar Refractivity : 211.65
TPSA : 53.86 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -1.92 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 15.81
Log Po/w (WLOGP) : -0.23
Log Po/w (MLOGP) : 6.92
Log Po/w (SILICOS-IT) : 7.98
Consensus Log Po/w : 6.1

Druglikeness

Lipinski : 2.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 4.0
Bioavailability Score : 0.17

Water Solubility

Log S (ESOL) : -16.77
Solubility : 0.0 mg/ml ; 1.7e-17 mol/l
Class : Insoluble
Log S (Ali) : -17.09
Solubility : 0.0 mg/ml ; 8.16e-18 mol/l
Class : Insoluble
Log S (SILICOS-IT) : -11.0
Solubility : 0.0000000113 mg/ml ; 0.0 mol/l
Class : Insoluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 6.71

Safety of [ 870987-63-6 ]

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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