CAS RN: 112665-43-7
Seratrodast
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20260103 | 1ml | In stock | Inquiry |
- Product code: ICTS0943
- Purity/Analytical Methods: >98.0%(T)(HPLC)
112665-43-7 / 7-phenyl-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid
SERATRODAST | Bronica | 7-phenyl-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid
Basic Information
CAS
112665-43-7
Multi CAS
Yes
Molecular Formula
C22H26O4
Molecular Weight
354.400000
Exact Mass
354.183109
SMILES
CC1=C(C(=O)C(=C(C1=O)C)C(CCCCCC(=O)O)C2=CC=CC=C2)C
InChI
InChI=1S/C22H26O4/c1-14-15(2)22(26)20(16(3)21(14)25)18(17-10-6-4-7-11-17)12-8-5-9-13-19(23)24/h4,6-7,10-11,18H,5,8-9,12-13H2,1-3H3,(H,23,24)
InChIKey
ZBVKEHDGYSLCCC-UHFFFAOYSA-N
Synonyms
SERATRODAST
Bronica
7-phenyl-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid
Abbott 73001
AA-2414
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
6
Fraction Csp3
0.41
Rotatable bonds
8
H-bond acceptors
3
H-bond donors
1
Molar refractivity
100.99
TPSA
71.44
LogP / Solubility
WLOGP
4.61
MLOGP
4.08
XLogP3
4.4
Consensus LogP
4.36
Log S (ESOL)
-4.58
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.79
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.75
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.61
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
3
Safety & Transport
Pictogram(s)
Health Hazard
Signal
Warning
GHS Hazard Statements
H361 (100%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity]
Precautionary Statement Codes
P203, P280, P318, P405, and P501
