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CAS 133740-30-4 2,7-Phenanthrenediol, 1-[(4-hydroxyphenyl)methyl]-4-methoxy- molecular structure lightbox
CAS RN: 133740-30-4

2,7-Phenanthrenediol, 1-[(4-hydroxyphenyl)methyl]-4-methoxy-

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Batchno.20250920 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS133740-30-4
  • Purity/Analytical Methods: >99.0%
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133740-30-4 / 1-[(4-hydroxyphenyl)methyl]-4-methoxyphenanthrene-2,7-diol

Standard CAS: 133740-30-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
133740-30-4
Multi CAS
No
Molecular Formula
C22H18O4
Molecular Weight
346.400000
Exact Mass
346.120509
SMILES
COC1=C2C3=C(C=CC2=C(C(=C1)O)CC4=CC=C(C=C4)O)C=C(C=C3)O
InChI
InChI=1S/C22H18O4/c1-26-21-12-20(25)19(10-13-2-5-15(23)6-3-13)18-8-4-14-11-16(24)7-9-17(14)22(18)21/h2-9,11-12,23-25H,10H2,1H3
InChIKey
XCJSWJPRPDMYLS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
20
Fraction Csp3
0.09
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
3
Molar refractivity
102.25
TPSA
69.92

LogP / Solubility

WLOGP
4.71
MLOGP
4.16
XLogP3
5.2
Consensus LogP
4.69
Log S (ESOL)
-5.33
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.8
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.18
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)
-1.49

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
3

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