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[ CAS No. 90525-56-7 ] Trans-4-cyano-3-fluorophenyl 4-ethylcyclohexanecarboxylate

Cat. No.: A153830
Chemical Structure| 90525-56-7
Chemical Structure| 90525-56-7
Structure of 90525-56-7 * Storage: Sealed in dry,2-8°C
Purity Size Price USA Stock *0-1 Day Global Stock *5-7 Days Quantity
97% 5g $13.00 Inquiry Inquiry
97% 10g $21.00 Inquiry Inquiry
97% 25g $44.00 Inquiry Inquiry
97% 100g $146.00 Inquiry Inquiry

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Product Details of [ 90525-56-7 ]

CAS No. :90525-56-7 MDL No. :MFCD11053368
Formula : C16H18FNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :XKPXEPFCVKWEML-UHFFFAOYSA-N
M.W : 275.32 Pubchem ID :50999313
Synonyms :

Calculated chemistry of [ 90525-56-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.5
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 74.15
TPSA : 50.09 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.88 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.15
Log Po/w (XLOGP3) : 4.37
Log Po/w (WLOGP) : 4.24
Log Po/w (MLOGP) : 3.2
Log Po/w (SILICOS-IT) : 3.9
Consensus Log Po/w : 3.77

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.26
Solubility : 0.0152 mg/ml ; 0.0000552 mol/l
Class : Moderately soluble
Log S (Ali) : -5.14
Solubility : 0.002 mg/ml ; 0.00000728 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.45
Solubility : 0.00979 mg/ml ; 0.0000356 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.19

Safety of [ 90525-56-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:
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