Home Cart 0 Sign in  

[ CAS No. 130406-30-3 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 130406-30-3
Chemical Structure| 130406-30-3
Structure of 130406-30-3 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 130406-30-3 ]

Related Doc. of [ 130406-30-3 ]

Alternatived Products of [ 130406-30-3 ]

Product Details of [ 130406-30-3 ]

CAS No. :130406-30-3 MDL No. :MFCD00270212
Formula : C24H23NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :SJGBJASOHDROCR-GOSISDBHSA-N
M.W : 373.44 Pubchem ID :10451983
Synonyms :

Calculated chemistry of [ 130406-30-3 ]

Physicochemical Properties

Num. heavy atoms : 28
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.21
Num. rotatable bonds : 8
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 109.05
TPSA : 58.56 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.45 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.52
Log Po/w (XLOGP3) : 4.4
Log Po/w (WLOGP) : 4.13
Log Po/w (MLOGP) : 3.51
Log Po/w (SILICOS-IT) : 4.5
Consensus Log Po/w : 3.81

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.88
Solubility : 0.00498 mg/ml ; 0.0000133 mol/l
Class : Moderately soluble
Log S (Ali) : -5.35
Solubility : 0.00168 mg/ml ; 0.0000045 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -7.84
Solubility : 0.00000534 mg/ml ; 0.0000000143 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 4.0

Safety of [ 130406-30-3 ]

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:

Application In Synthesis of [ 130406-30-3 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Upstream synthesis route of [ 130406-30-3 ]
  • Downstream synthetic route of [ 130406-30-3 ]

[ 130406-30-3 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 146803-47-6 ]
  • [ 130406-30-3 ]
Reference: [1] Journal of Organic Chemistry, 1993, vol. 58, # 8, p. 2313 - 2316
[2] Synthetic Communications, 2007, vol. 37, # 20, p. 3493 - 3499
  • 2
  • [ 5267-64-1 ]
  • [ 28920-43-6 ]
  • [ 130406-30-3 ]
Reference: [1] Journal of Medicinal Chemistry, 1991, vol. 34, # 1, p. 404 - 414
[2] Journal of the American Chemical Society, 2006, vol. 128, # 12, p. 4023 - 4034
  • 3
  • [ 1235475-85-0 ]
  • [ 130406-30-3 ]
Reference: [1] Letters in Organic Chemistry, 2010, vol. 7, # 2, p. 159 - 162
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 130406-30-3 ]

Amino Acid Derivatives

Chemical Structure| 139551-83-0

[ 139551-83-0 ]

Fmoc-Leucinol

Similarity: 0.97

Chemical Structure| 129397-83-7

[ 129397-83-7 ]

Fmoc-Phenylalaninol

Similarity: 0.97

Chemical Structure| 133565-46-5

[ 133565-46-5 ]

Fmoc-isoleucinol

Similarity: 0.95

Chemical Structure| 215178-46-4

[ 215178-46-4 ]

(R)-(9H-Fluoren-9-yl)methyl (1-hydroxy-3-methylbutan-2-yl)carbamate

Similarity: 0.93

Chemical Structure| 160885-98-3

[ 160885-98-3 ]

Fmoc-Valinol

Similarity: 0.93