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[ CAS No. 87553-74-0 ] {[proInfo.proName]}

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Chemical Structure| 87553-74-0
Chemical Structure| 87553-74-0
Structure of 87553-74-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 87553-74-0 ]

CAS No. :87553-74-0 MDL No. :MFCD00191035
Formula : C13H19NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :DIGHFXIWRPMGSA-LLVKDONJSA-N
M.W : 237.29 Pubchem ID :7408333
Synonyms :

Calculated chemistry of [ 87553-74-0 ]

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.46
Num. rotatable bonds : 5
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 66.3
TPSA : 72.55 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) : -6.85 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.37
Log Po/w (XLOGP3) : 1.27
Log Po/w (WLOGP) : 1.6
Log Po/w (MLOGP) : 1.67
Log Po/w (SILICOS-IT) : 1.73
Consensus Log Po/w : 1.73

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.04
Solubility : 2.15 mg/ml ; 0.00907 mol/l
Class : Soluble
Log S (Ali) : -2.39
Solubility : 0.961 mg/ml ; 0.00405 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.82
Solubility : 0.357 mg/ml ; 0.0015 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.18

Safety of [ 87553-74-0 ]

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:
Same Skeleton Products
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