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[ CAS No. 135139-00-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 135139-00-3
Chemical Structure| 135139-00-3
Structure of 135139-00-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 135139-00-3 ]

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Product Details of [ 135139-00-3 ]

CAS No. :135139-00-3 MDL No. :MFCD01630821
Formula : C52H48P2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :-
M.W : 734.89 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 135139-00-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 54
Num. arom. heavy atoms : 44
Fraction Csp3 : 0.15
Num. rotatable bonds : 7
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 244.03
TPSA : 27.18 ?2

Pharmacokinetics

GI absorption : Low
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) : -0.6 cm/s

Lipophilicity

Log Po/w (iLOGP) : 6.92
Log Po/w (XLOGP3) : 14.34
Log Po/w (WLOGP) : 11.64
Log Po/w (MLOGP) : 10.5
Log Po/w (SILICOS-IT) : 16.8
Consensus Log Po/w : 12.04

Druglikeness

Lipinski : 2.0
Ghose : None
Veber : 0.0
Egan : 1.0
Muegge : 3.0
Bioavailability Score : 0.17

Water Solubility

Log S (ESOL) : -13.57
Solubility : 0.0 mg/ml ; 0.0 mol/l
Class : Insoluble
Log S (Ali) : -15.0
Solubility : 0.0 mg/ml ; 9.94e-16 mol/l
Class : Insoluble
Log S (SILICOS-IT) : -21.16
Solubility : 5.14e-19 mg/ml ; 7e-22 mol/l
Class : Insoluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 6.87

Safety of [ 135139-00-3 ]

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