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[ CAS No. 84-80-0 ] {[proInfo.proName]}

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Chemical Structure| 84-80-0
Chemical Structure| 84-80-0
Structure of 84-80-0 * Storage: {[proInfo.prStorage]}

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Product Details of [ 84-80-0 ]

CAS No. :84-80-0 MDL No. :MFCD00214063
Formula : C31H46O2 Boiling Point : -
Linear Structure Formula :- InChI Key :MBWXNTAXLNYFJB-NKFFZRIASA-N
M.W : 450.70 Pubchem ID :5284607
Synonyms :
Phylloquinone;Phytomenadione;Aquamephyton, Konakion, Phyllohydroquinone, Phylloquinone, Phytomenadione, Phytonadione;Alpha-Phylloquinone;3-Phytylmenadione;trans-Phylloquinone;ɑ-Phylloquinone;NSC 270681;Phytonadione;Phyllohydroquinone
Chemical Name :2-Methyl-3-((7R,11R,E)-3,7,11,15-tetramethylhexadec-2-en-1-yl)naphthalene-1,4-dione

Calculated chemistry of [ 84-80-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 33
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.61
Num. rotatable bonds : 14
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 144.72
TPSA : 34.14 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -1.3 cm/s

Lipophilicity

Log Po/w (iLOGP) : 5.86
Log Po/w (XLOGP3) : 10.91
Log Po/w (WLOGP) : 9.16
Log Po/w (MLOGP) : 5.64
Log Po/w (SILICOS-IT) : 9.98
Consensus Log Po/w : 8.31

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -8.72
Solubility : 0.000000862 mg/ml ; 0.0000000019 mol/l
Class : Poorly soluble
Log S (Ali) : -11.59
Solubility : 0.0000000012 mg/ml ; 0.0 mol/l
Class : Insoluble
Log S (SILICOS-IT) : -9.73
Solubility : 0.000000083 mg/ml ; 0.0000000002 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 1.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 5.35

Safety of [ 84-80-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P270-P273-P301+P312+P330-P501 UN#:N/A
Hazard Statements:H317-H413 Packing Group:N/A
GHS Pictogram:
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