CAS RN: 20013-76-7
DehydrochroMolaenin
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS20013-76-7
- Purity/Analytical Methods: >99.0%
20013-76-7 / 1,5,8-trimethylbenzo[e][1]benzofuran
Basic Information
CAS
20013-76-7
Multi CAS
No
Molecular Formula
C15H14O
Molecular Weight
210.270000
Exact Mass
210.104465
SMILES
CC1=CC2=C(C=C1)C(=CC3=C2C(=CO3)C)C
InChI
InChI=1S/C15H14O/c1-9-4-5-12-10(2)7-14-15(13(12)6-9)11(3)8-16-14/h4-8H,1-3H3
InChIKey
UYXJESJBZRIFPL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
13
Fraction Csp3
0.2
H-bond acceptors
1
Molar refractivity
67.93
TPSA
13.14
LogP / Solubility
WLOGP
4.51
MLOGP
3.97
XLogP3
4.7
Consensus LogP
4.39
Log S (ESOL)
-4.59
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.54
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.77
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
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)
-0.8
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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