CAS RN: 332371-82-1
1,7-Bis(4-hydroxyphenyl)hepta-4,6-dien-3-one
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS332371-82-1
- Purity/Analytical Methods: >99.0%
332371-82-1 / (4E,6E)-1,7-bis(4-hydroxyphenyl)hepta-4,6-dien-3-one
Basic Information
CAS
332371-82-1
Multi CAS
Yes
Molecular Formula
C19H18O3
Molecular Weight
294.300000
Exact Mass
294.125594
InChI
InChI=1S/C19H18O3/c20-17(10-7-16-8-13-19(22)14-9-16)4-2-1-3-15-5-11-18(21)12-6-15/h1-6,8-9,11-14,21-22H,7,10H2/b3-1+,4-2+
InChIKey
QIROPQQWKBMABC-ZPUQHVIOSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.11
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
2
Molar refractivity
87.72
TPSA
57.53
LogP / Solubility
WLOGP
3.87
MLOGP
3.42
XLogP3
3.9
Consensus LogP
3.73
Log S (ESOL)
-4.11
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.77
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.5
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)
-1.77
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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