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[ CAS No. 28166-41-8 ] {[proInfo.proName]}

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Chemical Structure| 28166-41-8
Chemical Structure| 28166-41-8
Structure of 28166-41-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 28166-41-8 ]

CAS No. :28166-41-8 MDL No. :
Formula : C10H7NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :AFVLVVWMAFSXCK-VMPITWQZSA-N
M.W : 189.17 Pubchem ID :5328791
Synonyms :
α-Cyano-4-hydroxycinnamate;CHC;α-CHCA, α-Cyano-4-hydroxycinnamic acid, CHC;NSC 173138;α-CHCA

Calculated chemistry of [ 28166-41-8 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 49.69
TPSA : 81.32 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.42 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.81
Log Po/w (XLOGP3) : 1.45
Log Po/w (WLOGP) : 1.27
Log Po/w (MLOGP) : 0.65
Log Po/w (SILICOS-IT) : 0.96
Consensus Log Po/w : 1.03

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.11
Solubility : 1.46 mg/ml ; 0.00774 mol/l
Class : Soluble
Log S (Ali) : -2.76
Solubility : 0.326 mg/ml ; 0.00172 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.37
Solubility : 8.0 mg/ml ; 0.0423 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.97

Safety of [ 28166-41-8 ]

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