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CAS 40562-09-2 5-Methylene-6,7,8,9-tetrahydro-5H-benzo[7]annulene molecular structure lightbox
CAS RN: 40562-09-2

5-Methylene-6,7,8,9-tetrahydro-5H-benzo[7]annulene

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251223 250mg Out of stock 15 business days Inquiry
  • Product code: LINM895166
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40562-09-2 / 5-methylidene-6,7,8,9-tetrahydrobenzo[7]annulene

Standard CAS: 40562-09-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
40562-09-2
Multi CAS
No
Molecular Formula
C12H14
Molecular Weight
158.240000
Exact Mass
158.109550
InChI
InChI=1S/C12H14/c1-10-6-2-3-7-11-8-4-5-9-12(10)11/h4-5,8-9H,1-3,6-7H2
InChIKey
FXXLVNARLGNNLX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.33
Molar refractivity
53.03
TPSA
0.0000

LogP / Solubility

WLOGP
3.43
MLOGP
3.01
XLogP3
3.7
Consensus LogP
3.38
Log S (ESOL)
-3.35
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.33
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.53
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.25

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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