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[ CAS No. 114872-99-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 114872-99-0
Chemical Structure| 114872-99-0
Structure of 114872-99-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 114872-99-0 ]

CAS No. :114872-99-0 MDL No. :MFCD01860876
Formula : C10H10F3NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :CRFFPDBJLGAGQL-MRVPVSSYSA-N
M.W : 233.19 Pubchem ID :7004189
Synonyms :
Chemical Name :(R)-2-Amino-3-(4-(trifluoromethyl)phenyl)propanoic acid

Calculated chemistry of [ 114872-99-0 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 4
Num. H-bond acceptors : 6.0
Num. H-bond donors : 2.0
Molar Refractivity : 50.5
TPSA : 63.32 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -8.18 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.54
Log Po/w (XLOGP3) : -0.64
Log Po/w (WLOGP) : 2.81
Log Po/w (MLOGP) : -0.11
Log Po/w (SILICOS-IT) : 1.96
Consensus Log Po/w : 1.11

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.9
Solubility : 29.6 mg/ml ; 0.127 mol/l
Class : Very soluble
Log S (Ali) : -0.22
Solubility : 142.0 mg/ml ; 0.607 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.76
Solubility : 0.406 mg/ml ; 0.00174 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.82

Safety of [ 114872-99-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P362-P403+P233-P501 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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