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CAS 182227-93-6 1,5-Epoxy-3-hydroxy-1-(3,4-dihydroxy-5-methoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)heptane molecular structure lightbox
CAS RN: 182227-93-6

1,5-Epoxy-3-hydroxy-1-(3,4-dihydroxy-5-methoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)heptane

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250309 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS182227-93-6
  • Purity/Analytical Methods: >99.0%
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182227-93-6 / 5-[(2S,4R,6S)-4-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-2-yl]-3-methoxybenzene-1,2-diol

Standard CAS: 182227-93-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
182227-93-6
Multi CAS
No
Molecular Formula
C21H26O7
Molecular Weight
390.400000
Exact Mass
390.167853
SMILES
COC1=CC(=CC(=C1O)O)[C@@H]2C[C@@H](C[C@@H](O2)CCC3=CC(=C(C=C3)O)OC)O
InChI
InChI=1S/C21H26O7/c1-26-19-7-12(4-6-16(19)23)3-5-15-10-14(22)11-18(28-15)13-8-17(24)21(25)20(9-13)27-2/h4,6-9,14-15,18,22-25H,3,5,10-11H2,1-2H3/t14-,15+,18+/m1/s1
InChIKey
YYPVGAJJYQQFMX-VKJFTORMSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
12
Fraction Csp3
0.43
Rotatable bonds
6
H-bond acceptors
7
H-bond donors
4
Molar refractivity
102.16
TPSA
108.61

LogP / Solubility

WLOGP
3.03
MLOGP
2.69
XLogP3
2.7
Consensus LogP
2.81
Log S (ESOL)
-4.09
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.95
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.44
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.95

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
4

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