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CAS 155051-85-7 “4-Hydroxy-3-(3-methyl-2-buteyl)-5-(3-methyl-2-butenyl)benzoic acid” molecular structure lightbox
CAS RN: 155051-85-7

“4-Hydroxy-3-(3-methyl-2-buteyl)-5-(3-methyl-2-butenyl)benzoic acid”

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250801 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS155051-85-7
  • Purity/Analytical Methods: >99.0%
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155051-85-7 / 4-hydroxy-3-(3-methylbut-2-enoyl)-5-(3-methylbut-2-enyl)benzoic acid

Standard CAS: 155051-85-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
155051-85-7
Multi CAS
No
Molecular Formula
C17H20O4
Molecular Weight
288.340000
Exact Mass
288.136159
SMILES
CC(=CCC1=C(C(=CC(=C1)C(=O)O)C(=O)C=C(C)C)O)C
InChI
InChI=1S/C17H20O4/c1-10(2)5-6-12-8-13(17(20)21)9-14(16(12)19)15(18)7-11(3)4/h5,7-9,19H,6H2,1-4H3,(H,20,21)
InChIKey
MRQCEQPYILVFQS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.29
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
2
Molar refractivity
81.96
TPSA
74.6

LogP / Solubility

WLOGP
3.75
MLOGP
3.31
XLogP3
4.7
Consensus LogP
3.92
Log S (ESOL)
-3.87
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.63
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.25
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.82

Drug-likeness / Medicinal Chemistry

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

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