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CAS 117292-80-5 PHENYLETHYL 4-METHYLCAFFEATE molecular structure lightbox
CAS RN: 117292-80-5

PHENYLETHYL 4-METHYLCAFFEATE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260415 100mg / 250mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS117292-80-5
  • Purity/Analytical Methods: >99.0%
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117292-80-5 / 2-phenylethyl (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate

AKOS030228189 | 2-phenylethyl 3-(3-hydroxy-4-methoxy-phenyl)prop-2-enoate

Standard CAS: 117292-80-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
117292-80-5
Multi CAS
Yes
Molecular Formula
C18H18O4
Molecular Weight
298.300000
Exact Mass
298.120509
SMILES
COC1=C(C=C(C=C1)/C=C/C(=O)OCCC2=CC=CC=C2)O
InChI
InChI=1S/C18H18O4/c1-21-17-9-7-15(13-16(17)19)8-10-18(20)22-12-11-14-5-3-2-4-6-14/h2-10,13,19H,11-12H2,1H3/b10-8+
InChIKey
LDEGDBUJVGNJEU-CSKARUKUSA-N
Synonyms
AKOS030228189 2-phenylethyl 3-(3-hydroxy-4-methoxy-phenyl)prop-2-enoate

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.17
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
1
Molar refractivity
84.8
TPSA
55.76

LogP / Solubility

WLOGP
3.2
MLOGP
2.83
XLogP3
3.8
Consensus LogP
3.28
Log S (ESOL)
-3.71
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.32
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.98
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.27

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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