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[ CAS No. 886510-13-0 ] {[proInfo.proName]}

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Chemical Structure| 886510-13-0
Chemical Structure| 886510-13-0
Structure of 886510-13-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 886510-13-0 ]

CAS No. :886510-13-0 MDL No. :MFCD08437604
Formula : C18H17NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :YAEMQXJRXHCWDV-UHFFFAOYSA-N
M.W : 295.33 Pubchem ID :26596500
Synonyms :

Calculated chemistry of [ 886510-13-0 ]

Physicochemical Properties

Num. heavy atoms : 22
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.28
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 86.46
TPSA : 49.77 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.4 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.66
Log Po/w (XLOGP3) : 2.4
Log Po/w (WLOGP) : 2.23
Log Po/w (MLOGP) : 2.41
Log Po/w (SILICOS-IT) : 2.5
Consensus Log Po/w : 2.44

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.32
Solubility : 0.14 mg/ml ; 0.000476 mol/l
Class : Soluble
Log S (Ali) : -3.09
Solubility : 0.242 mg/ml ; 0.000819 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.4
Solubility : 0.0117 mg/ml ; 0.0000396 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.58

Safety of [ 886510-13-0 ]

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:
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