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CAS 141109-12-8 R-Tetrahydropapaverine N-acetyl-L-leucinate molecular structure lightbox
CAS RN: 141109-12-8

R-Tetrahydropapaverine N-acetyl-L-leucinate

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250710 1g / 5g / 25g Confirm by inquiry Shanghai, Shandong Inquiry
  • Product code: LINR888972
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141109-12-8 / (2S)-2-acetamido-4-methylpentanoic acid;(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

Standard CAS: 141109-12-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
141109-12-8
Multi CAS
No
Molecular Formula
C28H40N2O7
Molecular Weight
516.600000
Exact Mass
516.283552
SMILES
CC(C)C[C@@H](C(=O)O)NC(=O)C.COC1=C(C=C(C=C1)C[C@@H]2C3=CC(=C(C=C3CCN2)OC)OC)OC
InChI
InChI=1S/C20H25NO4.C8H15NO3/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16;1-5(2)4-7(8(11)12)9-6(3)10/h5-6,10-12,16,21H,7-9H2,1-4H3;5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t16-;7-/m10/s1
InChIKey
LMGYIXCUQYTPKM-NDOMUHJGSA-N

Computed Properties

Structural Parameters

Heavy atom count
37
Aromatic heavy atom count
12
Fraction Csp3
0.5
Rotatable bonds
10
H-bond acceptors
7
H-bond donors
3
Molar refractivity
141.94
TPSA
115.35

LogP / Solubility

WLOGP
3.77
MLOGP
3.36
XLogP3
3.77
Consensus LogP
3.63
Log S (ESOL)
-5
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.52
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.35
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.19

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5

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