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CAS 1176891-87-4 2,3,6,7-tetramethoxy-9,9-dimethyl-9H-fluorene molecular structure lightbox
CAS RN: 1176891-87-4

2,3,6,7-tetramethoxy-9,9-dimethyl-9H-fluorene

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  • Product code: LINH887181
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1176891-87-4 / 2,3,6,7-tetramethoxy-9,9-dimethylfluorene

2,3,6,7-Tetramethoxy-9,9-dimethyl-9H-fluorene | 2,3,6,7-tetramethoxy-9,9-dimethylfluorene | YSZC626

Standard CAS: 1176891-87-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1176891-87-4
Multi CAS
No
Molecular Formula
C19H22O4
Molecular Weight
314.400000
Exact Mass
314.151809
SMILES
CC1(C2=CC(=C(C=C2C3=CC(=C(C=C31)OC)OC)OC)OC)C
InChI
InChI=1S/C19H22O4/c1-19(2)13-9-17(22-5)15(20-3)7-11(13)12-8-16(21-4)18(23-6)10-14(12)19/h7-10H,1-6H3
InChIKey
XKJINHVJLNENRD-UHFFFAOYSA-N
Synonyms
2,3,6,7-Tetramethoxy-9,9-dimethyl-9H-fluorene 2,3,6,7-tetramethoxy-9,9-dimethylfluorene YSZC626 BS-45010 CS-0379339

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.37
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
90.21
TPSA
36.92

LogP / Solubility

WLOGP
4.03
MLOGP
3.56
XLogP3
4.3
Consensus LogP
3.96
Log S (ESOL)
-4.45
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.05
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.53
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.78

Drug-likeness / Medicinal Chemistry

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

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