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[ CAS No. 64090-98-8 ] {[proInfo.proName]}

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Chemical Structure| 64090-98-8
Chemical Structure| 64090-98-8
Structure of 64090-98-8 * Storage: {[proInfo.prStorage]}

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Product Details of [ 64090-98-8 ]

CAS No. :64090-98-8 MDL No. :MFCD00079676
Formula : C8H10N2O2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :DFZVZEMNPGABKO-ZETCQYMHSA-N
M.W : 166.18 Pubchem ID :152953
Synonyms :
Chemical Name :(S)-2-Amino-3-(pyridin-3-yl)propanoic acid

Calculated chemistry of [ 64090-98-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 43.3
TPSA : 76.21 ?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) : -9.07 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.61
Log Po/w (XLOGP3) : -2.48
Log Po/w (WLOGP) : 0.04
Log Po/w (MLOGP) : -2.67
Log Po/w (SILICOS-IT) : 0.35
Consensus Log Po/w : -0.83

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : 0.52
Solubility : 550.0 mg/ml ; 3.31 mol/l
Class : Highly soluble
Log S (Ali) : 1.42
Solubility : 4390.0 mg/ml ; 26.4 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -1.49
Solubility : 5.44 mg/ml ; 0.0327 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.92

Safety of [ 64090-98-8 ]

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

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