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[ CAS No. 79617-27-9 ] {[proInfo.proName]}

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Chemical Structure| 79617-27-9
Chemical Structure| 79617-27-9
Structure of 79617-27-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 79617-27-9 ]

CAS No. :79617-27-9 MDL No. :MFCD00237766
Formula : C5H12ClNO3 Boiling Point : -
Linear Structure Formula :- InChI Key :OZSJLLVVZFTDEY-MMALYQPHSA-N
M.W : 169.61 Pubchem ID :56777184
Synonyms :

Calculated chemistry of [ 79617-27-9 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.8
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 38.27
TPSA : 72.55 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) : -7.48 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : -0.21
Log Po/w (WLOGP) : -0.33
Log Po/w (MLOGP) : -0.46
Log Po/w (SILICOS-IT) : -0.88
Consensus Log Po/w : -0.37

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.56
Solubility : 46.6 mg/ml ; 0.275 mol/l
Class : Very soluble
Log S (Ali) : -0.86
Solubility : 23.6 mg/ml ; 0.139 mol/l
Class : Very soluble
Log S (SILICOS-IT) : 0.53
Solubility : 571.0 mg/ml ; 3.37 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.15

Safety of [ 79617-27-9 ]

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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