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CAS 19912-61-9 Furanodiene molecular structure lightbox
CAS RN: 19912-61-9

Furanodiene

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  • Product code: starshine_CAS19912-61-9
  • Purity/Analytical Methods: >99.0%
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19912-61-9 / (5E,9Z)-3,6,10-trimethyl-4,7,8,11-tetrahydrocyclodeca[b]furan

Standard CAS: 19912-61-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
19912-61-9
Multi CAS
No
Molecular Formula
C15H20O
Molecular Weight
216.320000
Exact Mass
216.151415
SMILES
C/C/1=C\CC2=C(C/C(=C\CC1)/C)OC=C2C
InChI
InChI=1S/C15H20O/c1-11-5-4-6-12(2)9-15-14(8-7-11)13(3)10-16-15/h6-7,10H,4-5,8-9H2,1-3H3/b11-7+,12-6-
InChIKey
VMDXHYHOJPKFEK-RZWYOFBOSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
5
Fraction Csp3
0.47
H-bond acceptors
1
Molar refractivity
67.6
TPSA
13.14

LogP / Solubility

WLOGP
4.36
MLOGP
3.84
XLogP3
3.7
Consensus LogP
3.97
Log S (ESOL)
-4.16
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.48
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.68
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.94

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
3

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