CAS RN: 958631-84-0
(E)-1-(4-Hydroxyphenyl)dec-1-en-3-one
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS958631-84-0
- Purity/Analytical Methods: >99.0%
958631-84-0 / (E)-1-(4-hydroxyphenyl)dec-1-en-3-one
Basic Information
CAS
958631-84-0
Multi CAS
Yes
Molecular Formula
C16H22O2
Molecular Weight
246.340000
Exact Mass
246.161980
InChI
InChI=1S/C16H22O2/c1-2-3-4-5-6-7-15(17)11-8-14-9-12-16(18)13-10-14/h8-13,18H,2-7H2,1H3/b11-8+
InChIKey
OSHSLMUZKCDEDD-DHZHZOJOSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.44
Rotatable bonds
8
H-bond acceptors
2
H-bond donors
1
Molar refractivity
75.52
TPSA
37.3
LogP / Solubility
WLOGP
4.34
MLOGP
3.82
XLogP3
4.7
Consensus LogP
4.29
Log S (ESOL)
-3.82
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.71
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.82
Class (SILICOS-IT)
Slightly soluble
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)
-1.14
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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