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[ CAS No. 96314-29-3 ] {[proInfo.proName]}

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Chemical Structure| 96314-29-3
Chemical Structure| 96314-29-3
Structure of 96314-29-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 96314-29-3 ]

CAS No. :96314-29-3 MDL No. :MFCD01321010
Formula : C16H21NO4 Boiling Point : -
Linear Structure Formula :- InChI Key :JDAQDIQHICLYKH-OLZOCXBDSA-N
M.W : 291.34 Pubchem ID :2755978
Synonyms :

Calculated chemistry of [ 96314-29-3 ]

Physicochemical Properties

Num. heavy atoms : 21
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.5
Num. rotatable bonds : 5
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 82.85
TPSA : 66.84 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) : -6.22 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.47
Log Po/w (XLOGP3) : 2.62
Log Po/w (WLOGP) : 2.48
Log Po/w (MLOGP) : 2.08
Log Po/w (SILICOS-IT) : 1.56
Consensus Log Po/w : 2.24

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.85

Water Solubility

Log S (ESOL) : -3.18
Solubility : 0.193 mg/ml ; 0.000663 mol/l
Class : Soluble
Log S (Ali) : -3.67
Solubility : 0.0618 mg/ml ; 0.000212 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.65
Solubility : 0.655 mg/ml ; 0.00225 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.11

Safety of [ 96314-29-3 ]

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:
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