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CAS 1795786-85-4 (S)-N-[1-(AMinocarbonyl)propyl]-4-chlorobutanaMide-d3 molecular structure lightbox
CAS RN: 1795786-85-4

(S)-N-[1-(AMinocarbonyl)propyl]-4-chlorobutanaMide-d3

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250217 10mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS1795786-85-4
  • Purity/Analytical Methods: >99.0%
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1795786-85-4 / (2S)-2-(4-chlorobutanoylamino)-4,4,4-trideuteriobutanamide

Standard CAS: 1795786-85-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1795786-85-4
Multi CAS
No
Molecular Formula
C8H15ClN2O2
Molecular Weight
209.690000
Exact Mass
209.101036
SMILES
[2H]C([2H])([2H])C[C@@H](C(=O)N)NC(=O)CCCCl
InChI
InChI=1S/C8H15ClN2O2/c1-2-6(8(10)13)11-7(12)4-3-5-9/h6H,2-5H2,1H3,(H2,10,13)(H,11,12)/t6-/m0/s1/i1D3
InChIKey
QBJNYRYTZPBHFT-FYFSCIFKSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
0.75
Rotatable bonds
6
H-bond acceptors
2
H-bond donors
2
Molar refractivity
51.37
TPSA
72.19

LogP / Solubility

WLOGP
0.39
MLOGP
0.34
XLogP3
0.3
Consensus LogP
0.34
Log S (ESOL)
-0.97
Class (ESOL)
Very soluble
Log S (Ali)
-1.53
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.04
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.71

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

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