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CAS 909725-64-0 (S)-3-aMino-4-(3-hexylphenylaMino)-4-oxobutylphosphonic acid (TFA salt) molecular structure lightbox
CAS RN: 909725-64-0

(S)-3-aMino-4-(3-hexylphenylaMino)-4-oxobutylphosphonic acid (TFA salt)

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Batchno.20260619 1mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS909725-64-0
  • Purity/Analytical Methods: >99.0%
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909725-64-0 / [(3S)-3-amino-4-(3-hexylanilino)-4-oxobutyl]phosphonic acid;2,2,2-trifluoroacetic acid

Standard CAS: 909725-64-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
909725-64-0
Multi CAS
No
Molecular Formula
C18F3H28N2O6P
Molecular Weight
456.400000
Exact Mass
456.163708
InChI
InChI=1S/C16H27N2O4P.C2HF3O2/c1-2-3-4-5-7-13-8-6-9-14(12-13)18-16(19)15(17)10-11-23(20,21)22;3-2(4,5)1(6)7/h6,8-9,12,15H,2-5,7,10-11,17H2,1H3,(H,18,19)(H2,20,21,22);(H,6,7)/t15-;/m0./s1
InChIKey
JDWCNCPWPLHFEX-RSAXXLAASA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
10
H-bond acceptors
4
H-bond donors
5
Molar refractivity
106.11
TPSA
149.95

LogP / Solubility

WLOGP
3.28
MLOGP
2.91
XLogP3
3.28
Consensus LogP
3.16
Log S (ESOL)
-4.22
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.67
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.55
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.18

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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