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CAS 99032-17-4 H-THR-VAL-OH molecular structure lightbox
CAS RN: 99032-17-4

H-THR-VAL-OH

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260612 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS99032-17-4
  • Purity/Analytical Methods: >99.0%
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99032-17-4 / 2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoic acid

Standard CAS: 99032-17-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
99032-17-4
Multi CAS
Yes
Molecular Formula
C9H18N2O4
Molecular Weight
218.250000
Exact Mass
218.126657
InChI
InChI=1S/C9H18N2O4/c1-4(2)7(9(14)15)11-8(13)6(10)5(3)12/h4-7,12H,10H2,1-3H3,(H,11,13)(H,14,15)/t5-,6+,7+/m1/s1
InChIKey
CKHWEVXPLJBEOZ-VQVTYTSYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Fraction Csp3
0.78
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
4
Molar refractivity
54.06
TPSA
112.65

LogP / Solubility

WLOGP
-1.08
MLOGP
-0.95
XLogP3
-3
Consensus LogP
-1.68
Log S (ESOL)
-0.18
Class (ESOL)
Very soluble
Log S (Ali)
-0.57
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.78
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.82

Drug-likeness / Medicinal Chemistry

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

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