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CAS 1354235-96-3 trans-Ned 19 molecular structure lightbox
CAS RN: 1354235-96-3

trans-Ned 19

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Batchno.20260601 5mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1354235-96-3
  • Purity/Analytical Methods: >99.0%
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1354235-96-3 / (1R,3S)-1-[3-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-methoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid

Standard CAS: 1354235-96-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1354235-96-3
Multi CAS
No
Molecular Formula
C30H31FN4O3
Molecular Weight
514.600000
Exact Mass
514.238019
SMILES
COC1=C(C=C(C=C1)[C@@H]2C3=C(C[C@H](N2)C(=O)O)C4=CC=CC=C4N3)CN5CCN(CC5)C6=CC=CC=C6F
InChI
InChI=1S/C30H31FN4O3/c1-38-27-11-10-19(16-20(27)18-34-12-14-35(15-13-34)26-9-5-3-7-23(26)31)28-29-22(17-25(33-28)30(36)37)21-6-2-4-8-24(21)32-29/h2-11,16,25,28,32-33H,12-15,17-18H2,1H3,(H,36,37)/t25-,28+/m0/s1
InChIKey
FUHCEERDBRGPQZ-LBNVMWSVSA-N

Computed Properties

Structural Parameters

Heavy atom count
38
Aromatic heavy atom count
21
Fraction Csp3
0.3
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
3
Molar refractivity
145.29
TPSA
80.83

LogP / Solubility

WLOGP
4.33
MLOGP
3.84
XLogP3
2
Consensus LogP
3.39
Log S (ESOL)
-5.77
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.9
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.32
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.79

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
6.5

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