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[ CAS No. 32703-82-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 32703-82-5
Chemical Structure| 32703-82-5
Structure of 32703-82-5 * Storage: {[proInfo.prStorage]}

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Product Details of [ 32703-82-5 ]

CAS No. :32703-82-5 MDL No. :MFCD00209558
Formula : C16H14N2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :MKILROQBJOOZKC-UHFFFAOYSA-N
M.W : 234.30 Pubchem ID :613000
Synonyms :
Chemical Name :6-(tert-Butyl)naphthalene-2,3-dicarbonitrile

Calculated chemistry of [ 32703-82-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.25
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 72.65
TPSA : 47.58 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.69 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.58
Log Po/w (XLOGP3) : 4.28
Log Po/w (WLOGP) : 3.88
Log Po/w (MLOGP) : 2.8
Log Po/w (SILICOS-IT) : 4.2
Consensus Log Po/w : 3.55

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.33
Solubility : 0.0109 mg/ml ; 0.0000463 mol/l
Class : Moderately soluble
Log S (Ali) : -4.99
Solubility : 0.00239 mg/ml ; 0.0000102 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.46
Solubility : 0.000807 mg/ml ; 0.00000344 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.81

Safety of [ 32703-82-5 ]

Signal Word:Warning Class:
Precautionary Statements:P280 UN#:
Hazard Statements:H302-H312-H332 Packing Group:
GHS Pictogram:
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