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[ CAS No. 28860-95-9 ] {[proInfo.proName]}

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Chemical Structure| 28860-95-9
Chemical Structure| 28860-95-9
Structure of 28860-95-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 28860-95-9 ]

CAS No. :28860-95-9 MDL No. :MFCD00069231
Formula : C10H14N2O4 Boiling Point : -
Linear Structure Formula :- InChI Key :TZFNLOMSOLWIDK-JTQLQIEISA-N
M.W : 226.23 Pubchem ID :34359
Synonyms :
(S)-(-)-Carbidopa
Chemical Name :(S)-3-(3,4-Dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoic acid

Calculated chemistry of [ 28860-95-9 ]      Expand+

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 : 5.0
Molar Refractivity : 57.19
TPSA : 115.81 ?2

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) : -9.22 cm/s

Lipophilicity

Log Po/w (iLOGP) : -0.26
Log Po/w (XLOGP3) : -2.17
Log Po/w (WLOGP) : -0.05
Log Po/w (MLOGP) : -1.95
Log Po/w (SILICOS-IT) : -0.61
Consensus Log Po/w : -1.01

Druglikeness

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

Water Solubility

Log S (ESOL) : 0.11
Solubility : 292.0 mg/ml ; 1.29 mol/l
Class : Highly soluble
Log S (Ali) : 0.27
Solubility : 420.0 mg/ml ; 1.86 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -1.16
Solubility : 15.6 mg/ml ; 0.0689 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.25

Safety of [ 28860-95-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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