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[ CAS No. 21245-01-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 21245-01-2
Chemical Structure| 21245-01-2
Structure of 21245-01-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 21245-01-2 ]

CAS No. :21245-01-2 MDL No. :MFCD00059356
Formula : C14H21NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :OFSAUHSCHWRZKM-UHFFFAOYSA-N
M.W : 235.32 Pubchem ID :88836
Synonyms :

Calculated chemistry of [ 21245-01-2 ]

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.5
Num. rotatable bonds : 6
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 71.16
TPSA : 29.54 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.7 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.23
Log Po/w (XLOGP3) : 4.27
Log Po/w (WLOGP) : 2.96
Log Po/w (MLOGP) : 3.05
Log Po/w (SILICOS-IT) : 2.66
Consensus Log Po/w : 3.23

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.85
Solubility : 0.0329 mg/ml ; 0.00014 mol/l
Class : Soluble
Log S (Ali) : -4.6
Solubility : 0.00588 mg/ml ; 0.000025 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.84
Solubility : 0.0343 mg/ml ; 0.000146 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.89

Safety of [ 21245-01-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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