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[ CAS No. 1233932-12-1 ] {[proInfo.proName]}

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Chemical Structure| 1233932-12-1
Chemical Structure| 1233932-12-1
Structure of 1233932-12-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1233932-12-1 ]

CAS No. :1233932-12-1 MDL No. :MFCD16250702
Formula : C15H19NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :VOMHDOIRSYDCPL-UHFFFAOYSA-N
M.W : 261.32 Pubchem ID :68894253
Synonyms :

Calculated chemistry of [ 1233932-12-1 ]

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.47
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 76.43
TPSA : 46.61 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) : -6.52 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.68
Log Po/w (XLOGP3) : 1.94
Log Po/w (WLOGP) : 2.23
Log Po/w (MLOGP) : 1.85
Log Po/w (SILICOS-IT) : 2.13
Consensus Log Po/w : 2.17

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.65
Solubility : 0.582 mg/ml ; 0.00223 mol/l
Class : Soluble
Log S (Ali) : -2.54
Solubility : 0.748 mg/ml ; 0.00286 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.42
Solubility : 0.0991 mg/ml ; 0.000379 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.99

Safety of [ 1233932-12-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P273 UN#:N/A
Hazard Statements:H302-H412 Packing Group:N/A
GHS Pictogram:
Same Skeleton Products
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