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[ CAS No. 147852-83-3 ] {[proInfo.proName]}

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Chemical Structure| 147852-83-3
Chemical Structure| 147852-83-3
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Product Details of [ 147852-83-3 ]

CAS No. :147852-83-3 MDL No. :MFCD12912260
Formula : C10H17NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :ZJFKKPDLNLCPNP-QMMMGPOBSA-N
M.W : 199.25 Pubchem ID :10058590
Synonyms :
C6-HSL
Chemical Name :(S)-N-(2-Oxotetrahydrofuran-3-yl)hexanamide

Calculated chemistry of [ 147852-83-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.8
Num. rotatable bonds : 6
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 52.36
TPSA : 55.4 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) : -6.42 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.02
Log Po/w (XLOGP3) : 1.54
Log Po/w (WLOGP) : 1.0
Log Po/w (MLOGP) : 0.76
Log Po/w (SILICOS-IT) : 1.72
Consensus Log Po/w : 1.41

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.65
Solubility : 4.47 mg/ml ; 0.0224 mol/l
Class : Very soluble
Log S (Ali) : -2.31
Solubility : 0.97 mg/ml ; 0.00487 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.4
Solubility : 0.793 mg/ml ; 0.00398 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.39

Safety of [ 147852-83-3 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:
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