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CAS 97411-46-6 (6S)-6,7,8,9-Tetrahydro-6-hydroxy-6-hydroxymethyl-1-methylphenanthro[1,2-b]furan-10,11-dione molecular structure lightbox
CAS RN: 97411-46-6

(6S)-6,7,8,9-Tetrahydro-6-hydroxy-6-hydroxymethyl-1-methylphenanthro[1,2-b]furan-10,11-dione

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260208 2mg In stock Shanghai Inquiry
  • Product code: starshine_CAS97411-46-6
  • Purity/Analytical Methods: >99.0%
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97411-46-6 / 6-hydroxy-6-(hydroxymethyl)-1-methyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione

Standard CAS: 97411-46-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
97411-46-6
Multi CAS
Yes
Molecular Formula
C18H16O5
Molecular Weight
312.300000
Exact Mass
312.099774
InChI
InChI=1S/C18H16O5/c1-9-7-23-17-11-4-5-12-10(3-2-6-18(12,22)8-19)14(11)16(21)15(20)13(9)17/h4-5,7,19,22H,2-3,6,8H2,1H3
InChIKey
TZHMQUSSYNZSTA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
11
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
2
Molar refractivity
81.46
TPSA
87.74

LogP / Solubility

WLOGP
2.15
MLOGP
1.91
XLogP3
1.1
Consensus LogP
1.72
Log S (ESOL)
-3.42
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.67
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.59
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)
-3.1

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
Yes
Synthetic Accessibility
3.5

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