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CAS 1227256-04-3 9,10-dihydro-9,10-[1,2]benzenoanthracene-2,3,6,7,14,15-hexaol molecular structure lightbox
CAS RN: 1227256-04-3

9,10-dihydro-9,10-[1,2]benzenoanthracene-2,3,6,7,14,15-hexaol

Product Availability

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3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250214 100mg In stock Shanghai Inquiry
Batchno.20251107 1g In stock Shanghai Inquiry
Batchno.20250102 250mg In stock Shanghai Inquiry
  • Product code: LIND887590
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1227256-04-3 / pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene-4,5,11,12,17,18-hexol

Standard CAS: 1227256-04-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1227256-04-3
Multi CAS
No
Molecular Formula
C20H14O6
Molecular Weight
350.300000
Exact Mass
350.079038
SMILES
C1=C2C3C4=CC(=C(C=C4C(C2=CC(=C1O)O)C5=CC(=C(C=C35)O)O)O)O
InChI
InChI=1S/C20H14O6/c21-13-1-7-8(2-14(13)22)20-11-5-17(25)15(23)3-9(11)19(7)10-4-16(24)18(26)6-12(10)20/h1-6,19-26H
InChIKey
KCRLQRDIZWMUFI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
18
Fraction Csp3
0.1
H-bond acceptors
6
H-bond donors
6
Molar refractivity
91.2
TPSA
121.38

LogP / Solubility

WLOGP
2.91
MLOGP
2.58
XLogP3
2.7
Consensus LogP
2.73
Log S (ESOL)
-4.36
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.53
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.35
Class (SILICOS-IT)
Slightly 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
Yes
Log Kp (skin permeation)
-2.79

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6

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