CAS RN: 170950-29-5
1,4-Pentadien-3-one, 1,5-bis(2,3-dimethoxyphenyl)-, (1E,4E)-
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5 package records0 with current stock1 grade group
- Product code: starshine_CAS170950-29-5
- Purity/Analytical Methods: >99.0%
170950-29-5 / (1E,4E)-1,5-bis(2,3-dimethoxyphenyl)penta-1,4-dien-3-one
Basic Information
CAS
170950-29-5
Multi CAS
No
Molecular Formula
C21H22O5
Molecular Weight
354.400000
Exact Mass
354.146724
SMILES
COC1=CC=CC(=C1OC)/C=C/C(=O)/C=C/C2=C(C(=CC=C2)OC)OC
InChI
InChI=1S/C21H22O5/c1-23-18-9-5-7-15(20(18)25-3)11-13-17(22)14-12-16-8-6-10-19(24-2)21(16)26-4/h5-14H,1-4H3/b13-11+,14-12+
InChIKey
LSNRKPCFLXRJGN-PHEQNACWSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.19
Rotatable bonds
8
H-bond acceptors
5
Molar refractivity
102.17
TPSA
53.99
LogP / Solubility
WLOGP
4.02
MLOGP
3.55
XLogP3
4
Consensus LogP
3.86
Log S (ESOL)
-4.38
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.37
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.26
Class (SILICOS-IT)
Insoluble
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
Yes
Log Kp (skin permeation)
-2.03
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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