CAS RN: 61844-62-0
3-(4-Hydroxyphenyl)propenoic acid benzyl ester
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS61844-62-0
- Purity/Analytical Methods: >99.0%
61844-62-0 / benzyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
Basic Information
CAS
61844-62-0
Multi CAS
Yes
Molecular Formula
C16H14O3
Molecular Weight
254.280000
Exact Mass
254.094294
InChI
InChI=1S/C16H14O3/c17-15-9-6-13(7-10-15)8-11-16(18)19-12-14-4-2-1-3-5-14/h1-11,17H,12H2/b11-8+
InChIKey
RGZZCZQQPNJCPO-DHZHZOJOSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.06
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
73.38
TPSA
46.53
LogP / Solubility
WLOGP
3.15
MLOGP
2.78
XLogP3
3.3
Consensus LogP
3.08
Log S (ESOL)
-3.6
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.92
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.41
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.04
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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