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CAS 1597532-47-2 HMTE molecular structure lightbox
CAS RN: 1597532-47-2

HMTE

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Batchno.20250414 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1597532-47-2
  • Purity/Analytical Methods: >99.0%
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1597532-47-2 / methyl 3-[4-(3-methoxycarbonyl-2,4,6-trimethylphenyl)phenyl]-2,4,6-trimethylbenzoate

Standard CAS: 1597532-47-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1597532-47-2
Multi CAS
No
Molecular Formula
C28H30O4
Molecular Weight
430.500000
Exact Mass
430.214409
SMILES
CC1=CC(=C(C(=C1C2=CC=C(C=C2)C3=C(C(=C(C=C3C)C)C(=O)OC)C)C)C(=O)OC)C
InChI
InChI=1S/C28H30O4/c1-15-13-17(3)25(27(29)31-7)19(5)23(15)21-9-11-22(12-10-21)24-16(2)14-18(4)26(20(24)6)28(30)32-8/h9-14H,1-8H3
InChIKey
IANUDESWVWHOND-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
18
Fraction Csp3
0.29
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
128.42
TPSA
52.6

LogP / Solubility

WLOGP
6.44
MLOGP
5.7
XLogP3
7.1
Consensus LogP
6.41
Log S (ESOL)
-6.72
Class (ESOL)
Insoluble
Log S (Ali)
-7.74
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.29
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)
-0.77

Drug-likeness / Medicinal Chemistry

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

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