trans-Methyl 4-formylcyclohexanecarboxylate

trans-Methyl 4-formylcyclohexanecarboxylate

Cat. No.: PI54274805

Product Details Other Identifiers Computed Properties
CAS 54274-80-5
Purity 97%
Molecular Formula C9H14O3
Molecular Weight 170.21
Molar Refractivity 44.75
Pubchem ID 11252253
InChI Key LARSGJZNVQJRMD-UHFFFAOYSA-N
MDL Number MFCD12965033
Hydrogen Bond Donor Count 0.0
Hydrogen Bond Acceptor Count 3.0
Rotatable Bond Count 3
Topological Polar Surface Area 43.37 Ų
Heavy Atom Count 12
Aromatic Heavy Atoms Number 0
Fraction Csp3 0.78
Log Po/w (iLOGP) 1.92
Log Po/w (XLOGP3) 0.76
Log Po/w (WLOGP) 1.16
Log Po/w (MLOGP) 0.9
Log Po/w (SILICOS-IT) 1.54
Consensus Log Po/w 1.26
GI Absorption High
BBB Permeant Yes
P-gp Substrate No
CYP1A2Inhibitor No
CYP2C19Inhibitor No
CYP2C9Inhibitor No
CYP2D6Inhibitor No
CYP3A4Inhibitor No
Log Kp (Skin Permeation) -6.8 cm/s
Lipinski 0.0
Ghose None
Veber 0.0
Egan 0.0
Muegge 1.0
Bioavailability Score 0.55
PAINS 0.0 alert
Brenk 1.0 alert
Leadlikeness 1.0
Synthetic Accessibility 2.37

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