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CAS 61777-22-8 (E)-3-(4-Hydroxyphenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one molecular structure lightbox
CAS RN: 61777-22-8

(E)-3-(4-Hydroxyphenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250916 5mg Out of stock 15 business days Inquiry
  • Product code: LINE929797
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61777-22-8 / 3-(4-hydroxyphenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one

Standard CAS: 61777-22-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
61777-22-8
Multi CAS
Yes
Molecular Formula
C18H18O5
Molecular Weight
314.300000
Exact Mass
314.115424
InChI
InChI=1S/C18H18O5/c1-21-14-10-16(22-2)18(17(11-14)23-3)15(20)9-6-12-4-7-13(19)8-5-12/h4-11,19H,1-3H3
InChIKey
ZWNLSRDFHQCTQW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.17
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
1
Molar refractivity
87.57
TPSA
64.99

LogP / Solubility

WLOGP
3.31
MLOGP
2.93
XLogP3
3.2
Consensus LogP
3.15
Log S (ESOL)
-3.87
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.53
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.17
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.28

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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