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CAS 1401414-53-6 “1-Methyl-2,8-dihydroxy-3-carboxy-9,10-anthraquinone” molecular structure lightbox
CAS RN: 1401414-53-6

“1-Methyl-2,8-dihydroxy-3-carboxy-9,10-anthraquinone”

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250509 5mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1401414-53-6
  • Purity/Analytical Methods: >99.0%
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1401414-53-6 / 3,5-dihydroxy-4-methyl-9,10-dioxoanthracene-2-carboxylic acid

Standard CAS: 1401414-53-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1401414-53-6
Multi CAS
No
Molecular Formula
C16H10O6
Molecular Weight
298.250000
Exact Mass
298.047738
SMILES
CC1=C2C(=CC(=C1O)C(=O)O)C(=O)C3=C(C2=O)C(=CC=C3)O
InChI
InChI=1S/C16H10O6/c1-6-11-8(5-9(13(6)18)16(21)22)14(19)7-3-2-4-10(17)12(7)15(11)20/h2-5,17-18H,1H3,(H,21,22)
InChIKey
YKISYDZIAJHSTM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.06
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
3
Molar refractivity
74.77
TPSA
111.9

LogP / Solubility

WLOGP
1.88
MLOGP
1.67
XLogP3
3.2
Consensus LogP
2.25
Log S (ESOL)
-3.21
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.36
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.28
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.2

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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