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CAS 1795153-63-7 JYBLCDXVHQWMSU-IKABZUPCSA-N molecular structure lightbox
CAS RN: 1795153-63-7

JYBLCDXVHQWMSU-IKABZUPCSA-N

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Batchno.20260524 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS1795153-63-7
  • Purity/Analytical Methods: >99.0%
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1795153-63-7 / (E)-but-2-enedioic acid;13-chloro-2-[2,2,6,6-tetradeuterio-1-[(5-methyl-3-pyridinyl)methyl]piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene

Standard CAS: 1795153-63-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1795153-63-7
Multi CAS
No
Molecular Formula
C30H30ClN3O4
Molecular Weight
536.100000
Exact Mass
535.217591
SMILES
[2H]C1(CC(=C2C3=C(CCC4=C2N=CC=C4)C=C(C=C3)Cl)CC(N1CC5=CN=CC(=C5)C)([2H])[2H])[2H].C(=C/C(=O)O)\C(=O)O
InChI
InChI=1S/C26H26ClN3.C4H4O4/c1-18-13-19(16-28-15-18)17-30-11-8-20(9-12-30)25-24-7-6-23(27)14-22(24)5-4-21-3-2-10-29-26(21)25;5-3(6)1-2-4(7)8/h2-3,6-7,10,13-16H,4-5,8-9,11-12,17H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/i11D2,12D2;
InChIKey
JYBLCDXVHQWMSU-IKABZUPCSA-N

Computed Properties

Structural Parameters

Heavy atom count
38
Aromatic heavy atom count
18
Fraction Csp3
0.27
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
2
Molar refractivity
147.02
TPSA
103.62

LogP / Solubility

WLOGP
5.35
MLOGP
4.74
XLogP3
5.35
Consensus LogP
5.15
Log S (ESOL)
-6.59
Class (ESOL)
Insoluble
Log S (Ali)
-7.78
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.04
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)
-2.17

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5

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