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CAS 216167-92-9 CAMOBUCOL molecular structure lightbox
CAS RN: 216167-92-9

CAMOBUCOL

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Batchno.20260311 1mg / 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS216167-92-9
  • Purity/Analytical Methods: >99.0%
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216167-92-9 / 2-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]acetic acid

Standard CAS: 216167-92-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
216167-92-9
Multi CAS
No
Molecular Formula
C33H50O4S2
Molecular Weight
574.900000
Exact Mass
574.315052
SMILES
CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)SC(C)(C)SC2=CC(=C(C(=C2)C(C)(C)C)OCC(=O)O)C(C)(C)C
InChI
InChI=1S/C33H50O4S2/c1-29(2,3)22-15-20(16-23(27(22)36)30(4,5)6)38-33(13,14)39-21-17-24(31(7,8)9)28(37-19-26(34)35)25(18-21)32(10,11)12/h15-18,36H,19H2,1-14H3,(H,34,35)
InChIKey
FGBGXESDYFKUFX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
39
Aromatic heavy atom count
12
Fraction Csp3
0.61
Rotatable bonds
7
H-bond acceptors
5
H-bond donors
2
Molar refractivity
168.27
TPSA
66.76

LogP / Solubility

WLOGP
9.67
MLOGP
8.55
XLogP3
11.3
Consensus LogP
9.84
Log S (ESOL)
-9.26
Class (ESOL)
Insoluble
Log S (Ali)
-11.25
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.26
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.64

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4

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