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CAS 55912-03-3 4-Hydroxyderricin, Analytical reference molecular structure lightbox
CAS RN: 55912-03-3

4-Hydroxyderricin, Analytical reference

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5 package records2 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250228 10mg In stock Shanghai Inquiry
Batchno.20260406 25mg Out of stock Inquiry
Batchno.20250701 50mg Out of stock Inquiry
Batchno.20250822 5mg In stock Shanghai Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250616 20mg Out of stock 5-7 business days Inquiry
  • Product code: LINH889724
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55912-03-3 / (E)-1-[2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one

Standard CAS: 55912-03-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
55912-03-3
Multi CAS
Yes
Molecular Formula
C21H22O4
Molecular Weight
338.400000
Exact Mass
338.151809
InChI
InChI=1S/C21H22O4/c1-14(2)4-10-18-20(25-3)13-11-17(21(18)24)19(23)12-7-15-5-8-16(22)9-6-15/h4-9,11-13,22,24H,10H2,1-3H3/b12-7+
InChIKey
XDKYBPGIBVMHHB-KPKJPENVSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
12
Fraction Csp3
0.19
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
2
Molar refractivity
99.27
TPSA
66.76

LogP / Solubility

WLOGP
4.51
MLOGP
3.99
XLogP3
5.4
Consensus LogP
4.63
Log S (ESOL)
-4.74
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.59
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.32
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.58

Drug-likeness / Medicinal Chemistry

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

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