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CAS 199795-20-5 TRANS-1-(2-(4-(4-BUTYLCYCLOHEXYL)PHENYL)ETHYNYL)-4-ETHOXYBENZENE molecular structure lightbox
CAS RN: 199795-20-5

TRANS-1-(2-(4-(4-BUTYLCYCLOHEXYL)PHENYL)ETHYNYL)-4-ETHOXYBENZENE

Product Availability

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3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250919 100g In stock Shenzhen, Wuhan, Chengdu Inquiry
Batchno.20250730 25g In stock Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20250702 5g In stock Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
  • Product code: starshine_CAS199795-20-5
  • Purity/Analytical Methods: >99.0%
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199795-20-5 / 1-(4-butylcyclohexyl)-4-[2-(4-ethoxyphenyl)ethynyl]benzene

Standard CAS: 199795-20-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
199795-20-5
Multi CAS
No
Molecular Formula
C26H32O
Molecular Weight
360.500000
Exact Mass
360.245316
SMILES
CCCCC1CCC(CC1)C2=CC=C(C=C2)C#CC3=CC=C(C=C3)OCC
InChI
InChI=1S/C26H32O/c1-3-5-6-21-9-15-24(16-10-21)25-17-11-22(12-18-25)7-8-23-13-19-26(20-14-23)27-4-2/h11-14,17-21,24H,3-6,9-10,15-16H2,1-2H3
InChIKey
CSISUZCVJCNCFG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.46
Rotatable bonds
6
H-bond acceptors
1
Molar refractivity
114.26
TPSA
9.23

LogP / Solubility

WLOGP
6.95
MLOGP
6.13
XLogP3
8.7
Consensus LogP
7.26
Log S (ESOL)
-6.39
Class (ESOL)
Insoluble
Log S (Ali)
-7.53
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.49
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.01

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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