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CAS 103392-51-4 1-O-Methylnataloe-emodin molecular structure lightbox
CAS RN: 103392-51-4

1-O-Methylnataloe-emodin

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250710 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS103392-51-4
  • Purity/Analytical Methods: >99.0%
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103392-51-4 / 2,8-dihydroxy-1-methoxy-6-methylanthracene-9,10-dione

1-O-Methylnataloe-emodin | 2,8-dihydroxy-1-methoxy-6-methylanthracene-9,10-dione | Nataloe-Emodin 1-Methyl Ether

Standard CAS: 103392-51-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
103392-51-4
Multi CAS
No
Molecular Formula
C16H12O5
Molecular Weight
284.260000
Exact Mass
284.068473
SMILES
CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=CC(=C3OC)O
InChI
InChI=1S/C16H12O5/c1-7-5-9-12(11(18)6-7)15(20)13-8(14(9)19)3-4-10(17)16(13)21-2/h3-6,17-18H,1-2H3
InChIKey
OCZOZMSHTPWVFR-UHFFFAOYSA-N
Synonyms
1-O-Methylnataloe-emodin 2,8-dihydroxy-1-methoxy-6-methylanthracene-9,10-dione Nataloe-Emodin 1-Methyl Ether orb1683959 DEA39251

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
2
Molar refractivity
74.37
TPSA
83.83

LogP / Solubility

WLOGP
2.19
MLOGP
1.94
XLogP3
3
Consensus LogP
2.38
Log S (ESOL)
-3.34
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.47
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.45
Class (SILICOS-IT)
Poorly 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
No
Log Kp (skin permeation)
-2.9

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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