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CAS 1070883-77-0 Phochinenin I molecular structure lightbox
CAS RN: 1070883-77-0

Phochinenin I

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260428 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS1070883-77-0
  • Purity/Analytical Methods: >99.0%
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1070883-77-0 / 3-[4-hydroxy-2-[2-(3-hydroxyphenyl)ethyl]-6-methoxyphenyl]-7-methoxyphenanthrene-2,5-diol

Phochinenin I | AKOS040762895 | CS-0203978

Standard CAS: 1070883-77-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1070883-77-0
Multi CAS
Yes
Molecular Formula
C30H26O6
Molecular Weight
482.500000
Exact Mass
482.172939
SMILES
COC1=CC(=C2C(=C1)C=CC3=CC(=C(C=C32)C4=C(C=C(C=C4OC)O)CCC5=CC(=CC=C5)O)O)O
InChI
InChI=1S/C30H26O6/c1-35-23-12-20-9-8-18-13-26(33)25(16-24(18)29(20)27(34)15-23)30-19(11-22(32)14-28(30)36-2)7-6-17-4-3-5-21(31)10-17/h3-5,8-16,31-34H,6-7H2,1-2H3
InChIKey
RFTPCBOZYGBWAV-UHFFFAOYSA-N
Synonyms
Phochinenin I AKOS040762895 CS-0203978 F94151

Computed Properties

Structural Parameters

Heavy atom count
36
Aromatic heavy atom count
26
Fraction Csp3
0.13
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
4
Molar refractivity
140.5
TPSA
99.38

LogP / Solubility

WLOGP
6.28
MLOGP
5.56
XLogP3
6.8
Consensus LogP
6.21
Log S (ESOL)
-6.93
Class (ESOL)
Insoluble
Log S (Ali)
-8.05
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.73
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
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)
-1.2

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5

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