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[ CAS No. 16009-13-5 ] {[proInfo.proName]}

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Chemical Structure| 16009-13-5
Chemical Structure| 16009-13-5
Structure of 16009-13-5 * Storage: {[proInfo.prStorage]}

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Product Details of [ 16009-13-5 ]

CAS No. :16009-13-5 MDL No. :MFCD00010726
Formula : C34H32ClFeN4O4 Boiling Point : -
Linear Structure Formula :- InChI Key :BTIJJDXEELBZFS-UHFFFAOYSA-K
M.W : 651.94 Pubchem ID :455658
Synonyms :
Chemical Name :1,3,5,8-Tetramethyl-2,4-divinylporphine-6,7-dipropionic acid ferrichloride

Calculated chemistry of [ 16009-13-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 44
Num. arom. heavy atoms : 20
Fraction Csp3 : 0.24
Num. rotatable bonds : 8
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 166.81
TPSA : 106.9 ?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) : -4.47 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 8.18
Log Po/w (WLOGP) : -3.65
Log Po/w (MLOGP) : 2.27
Log Po/w (SILICOS-IT) : 2.62
Consensus Log Po/w : 1.88

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 3.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -8.84
Solubility : 0.000000934 mg/ml ; 0.0000000014 mol/l
Class : Poorly soluble
Log S (Ali) : -10.28
Solubility : 0.0000000339 mg/ml ; 0.0000000001 mol/l
Class : Insoluble
Log S (SILICOS-IT) : -4.56
Solubility : 0.018 mg/ml ; 0.0000276 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 5.58

Safety of [ 16009-13-5 ]

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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