CAS RN: 536697-79-7
O-1918
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS536697-79-7
- Purity/Analytical Methods: >99.0%
536697-79-7 / 1,3-dimethoxy-5-methyl-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)benzene
Basic Information
CAS
536697-79-7
Multi CAS
Yes
Molecular Formula
C19H26O2
Molecular Weight
286.400000
Exact Mass
286.193280
InChI
InChI=1S/C19H26O2/c1-12(2)15-8-7-13(3)9-16(15)19-17(20-5)10-14(4)11-18(19)21-6/h9-11,15-16H,1,7-8H2,2-6H3/t15-,16+/m0/s1
InChIKey
ICHJMVMWPKLUKT-JKSUJKDBSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.47
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
88.32
TPSA
18.46
LogP / Solubility
WLOGP
5.03
MLOGP
4.44
XLogP3
5.1
Consensus LogP
4.86
Log S (ESOL)
-4.73
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.54
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.18
Class (SILICOS-IT)
Insoluble
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)
-0.9
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
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