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[ CAS No. 198835-07-3 ] {[proInfo.proName]}

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Chemical Structure| 198835-07-3
Chemical Structure| 198835-07-3
Structure of 198835-07-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 198835-07-3 ]

CAS No. :198835-07-3 MDL No. :MFCD17016679
Formula : C11H19NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :HDPGSWMTDGGUEB-IWSPIJDZSA-N
M.W : 213.27 Pubchem ID :53871708
Synonyms :

Calculated chemistry of [ 198835-07-3 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.91
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 60.45
TPSA : 49.77 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) : -6.83 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.39
Log Po/w (XLOGP3) : 1.08
Log Po/w (WLOGP) : 1.0
Log Po/w (MLOGP) : 1.15
Log Po/w (SILICOS-IT) : 0.42
Consensus Log Po/w : 1.21

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.64
Solubility : 4.83 mg/ml ; 0.0227 mol/l
Class : Very soluble
Log S (Ali) : -1.72
Solubility : 4.09 mg/ml ; 0.0192 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.52
Solubility : 64.9 mg/ml ; 0.304 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.88

Safety of [ 198835-07-3 ]

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:
Same Skeleton Products
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