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CAS 159956-78-2 TRANS-3′-HYDROXYCOTININE, METHYL-D3 molecular structure lightbox
CAS RN: 159956-78-2

TRANS-3′-HYDROXYCOTININE, METHYL-D3

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Batchno.20250623 1mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS159956-78-2
  • Purity/Analytical Methods: >99.0%
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159956-78-2 / (3R,5S)-3-hydroxy-5-pyridin-3-yl-1-(trideuteriomethyl)pyrrolidin-2-one

Standard CAS: 159956-78-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
159956-78-2
Multi CAS
No
Molecular Formula
C10H12N2O2
Molecular Weight
195.230000
Exact Mass
195.108708
SMILES
[2H]C([2H])([2H])N1[C@@H](C[C@H](C1=O)O)C2=CN=CC=C2
InChI
InChI=1S/C10H12N2O2/c1-12-8(5-9(13)10(12)14)7-3-2-4-11-6-7/h2-4,6,8-9,13H,5H2,1H3/t8-,9+/m0/s1/i1D3
InChIKey
XOKCJXZZNAUIQN-IRPRQUBLSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
50.37
TPSA
53.43

LogP / Solubility

WLOGP
0.35
MLOGP
0.3
XLogP3
-0.9
Consensus LogP
-0.08
Log S (ESOL)
-1.5
Class (ESOL)
Soluble
Log S (Ali)
-1.39
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.32
Class (SILICOS-IT)
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)
-3.65

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Acute Toxic
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P316, P321, P330, P405, and P501

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