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[ CAS No. 259-79-0 ] {[proInfo.proName]}

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Chemical Structure| 259-79-0
Chemical Structure| 259-79-0
Structure of 259-79-0 * Storage: {[proInfo.prStorage]}

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Product Details of [ 259-79-0 ]

CAS No. :259-79-0 MDL No. :MFCD00001110
Formula : C12H8 Boiling Point : No data available
Linear Structure Formula :- InChI Key :IFVTZJHWGZSXFD-UHFFFAOYSA-N
M.W : 152.19 Pubchem ID :9214
Synonyms :

Calculated chemistry of [ 259-79-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 50.87
TPSA : 0.0 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.56 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.31
Log Po/w (XLOGP3) : 2.35
Log Po/w (WLOGP) : 3.33
Log Po/w (MLOGP) : 4.79
Log Po/w (SILICOS-IT) : 3.82
Consensus Log Po/w : 3.32

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.0
Solubility : 0.151 mg/ml ; 0.000991 mol/l
Class : Soluble
Log S (Ali) : -1.99
Solubility : 1.56 mg/ml ; 0.0102 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -4.89
Solubility : 0.00197 mg/ml ; 0.0000129 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.54

Safety of [ 259-79-0 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:
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