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[ CAS No. 146982-30-1 ] {[proInfo.proName]}

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Chemical Structure| 146982-30-1
Chemical Structure| 146982-30-1
Structure of 146982-30-1 * Storage: {[proInfo.prStorage]}

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Product Details of [ 146982-30-1 ]

CAS No. :146982-30-1 MDL No. :MFCD00273461
Formula : C27H25NO5 Boiling Point : -
Linear Structure Formula :- InChI Key :AQUXDQFCBLRIRE-VWLOTQADSA-N
M.W : 443.49 Pubchem ID :16213169
Synonyms :
Chemical Name :(S)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-3-(4-(allyloxy)phenyl)propanoic acid

Calculated chemistry of [ 146982-30-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 33
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.19
Num. rotatable bonds : 11
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 125.29
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) : -5.27 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.09
Log Po/w (XLOGP3) : 5.26
Log Po/w (WLOGP) : 4.79
Log Po/w (MLOGP) : 3.42
Log Po/w (SILICOS-IT) : 4.92
Consensus Log Po/w : 4.3

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 1.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -5.58
Solubility : 0.00116 mg/ml ; 0.00000262 mol/l
Class : Moderately soluble
Log S (Ali) : -6.79
Solubility : 0.0000717 mg/ml ; 0.000000162 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -7.92
Solubility : 0.00000536 mg/ml ; 0.0000000121 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 4.2

Safety of [ 146982-30-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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Technical Information

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[ 146982-30-1 ]

Amino Acid Derivatives

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