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[ CAS No. 74121-99-6 ] {[proInfo.proName]}

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Chemical Structure| 74121-99-6
Chemical Structure| 74121-99-6
Structure of 74121-99-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 74121-99-6 ]

CAS No. :74121-99-6 MDL No. :MFCD13559630
Formula : C5H9NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :FKSYYQMXMYAMOE-UHFFFAOYSA-N
M.W : 115.13 Pubchem ID :21963953
Synonyms :

Calculated chemistry of [ 74121-99-6 ]

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.8
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 32.04
TPSA : 38.33 Ų

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) : -7.34 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.26
Log Po/w (XLOGP3) : -0.47
Log Po/w (WLOGP) : -0.86
Log Po/w (MLOGP) : -0.38
Log Po/w (SILICOS-IT) : 0.36
Consensus Log Po/w : -0.02

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -0.13
Solubility : 86.2 mg/ml ; 0.749 mol/l
Class : Very soluble
Log S (Ali) : 0.13
Solubility : 156.0 mg/ml ; 1.35 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.55
Solubility : 32.3 mg/ml ; 0.281 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.09

Safety of [ 74121-99-6 ]

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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