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CAS 312637-48-2 THIQ molecular structure lightbox
CAS RN: 312637-48-2

THIQ

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260122 5mg / 25mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS312637-48-2
  • Purity/Analytical Methods: >99.0%
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312637-48-2 / (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

Standard CAS: 312637-48-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
312637-48-2
Multi CAS
Yes
Molecular Formula
C33H41CLN6O2
Molecular Weight
589.200000
Exact Mass
588.297952
InChI
InChI=1S/C33H41ClN6O2/c34-28-12-10-24(11-13-28)18-30(38-31(41)29-19-25-6-4-5-7-26(25)20-36-29)32(42)39-16-14-33(15-17-39,21-40-23-35-22-37-40)27-8-2-1-3-9-27/h4-7,10-13,22-23,27,29-30,36H,1-3,8-9,14-21H2,(H,38,41)/t29-,30-/m1/s1
InChIKey
HLCHESOMJVGDSJ-LOYHVIPDSA-N

Computed Properties

Structural Parameters

Heavy atom count
42
Aromatic heavy atom count
17
Fraction Csp3
0.52
Rotatable bonds
8
H-bond acceptors
6
H-bond donors
2
Molar refractivity
162.7
TPSA
92.15

LogP / Solubility

WLOGP
4.56
MLOGP
4.06
XLogP3
5.9
Consensus LogP
4.84
Log S (ESOL)
-6.14
Class (ESOL)
Insoluble
Log S (Ali)
-7.69
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.24
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)
-3.07

Drug-likeness / Medicinal Chemistry

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

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