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CAS 169885-19-2 METHYL 4,4′-BIPHENYL-R-ALANATE molecular structure lightbox
CAS RN: 169885-19-2

METHYL 4,4′-BIPHENYL-R-ALANATE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251212 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS169885-19-2
  • Purity/Analytical Methods: >99.0%
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169885-19-2 / methyl (2R)-2-amino-3-(4-phenylphenyl)propanoate

Standard CAS: 169885-19-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
169885-19-2
Multi CAS
No
Molecular Formula
C16H17NO2
Molecular Weight
255.310000
Exact Mass
255.125929
SMILES
COC(=O)[C@@H](CC1=CC=C(C=C1)C2=CC=CC=C2)N
InChI
InChI=1S/C16H17NO2/c1-19-16(18)15(17)11-12-7-9-14(10-8-12)13-5-3-2-4-6-13/h2-10,15H,11,17H2,1H3/t15-/m1/s1
InChIKey
ZABGKWGFGXZMDE-OAHLLOKOSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.19
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
75.57
TPSA
52.32

LogP / Solubility

WLOGP
2.4
MLOGP
2.12
XLogP3
2.8
Consensus LogP
2.44
Log S (ESOL)
-3.14
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.38
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.79
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.58

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

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