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CAS 129812-23-3 1,2-Dimethyl-naphtho[2,1-b]furan molecular structure lightbox
CAS RN: 129812-23-3

1,2-Dimethyl-naphtho[2,1-b]furan

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260615 25mg / 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: LIND905256
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129812-23-3 / 1,2-dimethylbenzo[e][1]benzofuran

Standard CAS: 129812-23-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
129812-23-3
Multi CAS
No
Molecular Formula
C14H12O
Molecular Weight
196.240000
Exact Mass
196.088815
SMILES
CC1=C(OC2=C1C3=CC=CC=C3C=C2)C
InChI
InChI=1S/C14H12O/c1-9-10(2)15-13-8-7-11-5-3-4-6-12(11)14(9)13/h3-8H,1-2H3
InChIKey
YHYOQUQINUTULF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
13
Fraction Csp3
0.14
H-bond acceptors
1
Molar refractivity
63.19
TPSA
13.14

LogP / Solubility

WLOGP
4.2
MLOGP
3.7
XLogP3
4.3
Consensus LogP
4.07
Log S (ESOL)
-4.35
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.2
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.42
Class (SILICOS-IT)
Slightly 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)
-0.93

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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