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[ CAS No. 82911-79-3 ] {[proInfo.proName]}

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Chemical Structure| 82911-79-3
Chemical Structure| 82911-79-3
Structure of 82911-79-3 * Storage: {[proInfo.prStorage]}

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Product Details of [ 82911-79-3 ]

CAS No. :82911-79-3 MDL No. :MFCD11044348
Formula : C25H23NO5 Boiling Point : -
Linear Structure Formula :- InChI Key :NWIXWDJMIUGINH-QHCPKHFHSA-N
M.W : 417.45 Pubchem ID :10884245
Synonyms :
Chemical Name :(S)-Methyl 2-((((9H-fluoren-9-yl)methoxy)carbonyl)amino)-3-(4-hydroxyphenyl)propanoate

Calculated chemistry of [ 82911-79-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 31
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.2
Num. rotatable bonds : 9
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 116.0
TPSA : 84.86 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.57 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.8
Log Po/w (XLOGP3) : 4.62
Log Po/w (WLOGP) : 4.02
Log Po/w (MLOGP) : 3.09
Log Po/w (SILICOS-IT) : 4.11
Consensus Log Po/w : 3.73

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.17
Solubility : 0.00279 mg/ml ; 0.00000669 mol/l
Class : Moderately soluble
Log S (Ali) : -6.13
Solubility : 0.000311 mg/ml ; 0.000000746 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -7.48
Solubility : 0.0000139 mg/ml ; 0.0000000332 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 4.08

Safety of [ 82911-79-3 ]

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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