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CAS 211-91-6 benz(l)aceanthrylene molecular structure lightbox
CAS RN: 211-91-6

benz(l)aceanthrylene

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1 package records0 with current stock
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260314 1mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS211-91-6
  • Purity/Analytical Methods: >99.0%
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211-91-6 / pentacyclo[11.6.1.02,11.03,8.017,20]icosa-1(20),2(11),3,5,7,9,12,14,16,18-decaene

Standard CAS: 211-91-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
211-91-6
Multi CAS
No
Molecular Formula
C20H12
Molecular Weight
252.300000
Exact Mass
252.093900
SMILES
C1=CC=C2C(=C1)C=CC3=C2C4=C5C(=CC=CC5=C3)C=C4
InChI
InChI=1S/C20H12/c1-2-7-17-13(4-1)8-9-16-12-15-6-3-5-14-10-11-18(19(14)15)20(16)17/h1-12H
InChIKey
ICRHCNSZHYPRNZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
18
Molar refractivity
87.89
TPSA
0.0000

LogP / Solubility

WLOGP
5.63
MLOGP
4.96
XLogP3
6.2
Consensus LogP
5.6
Log S (ESOL)
-5.62
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.69
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.97
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
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)
-0.26

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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