CAS RN: 88241-65-0
COUMARIN 6
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS88241-65-0
- Purity/Analytical Methods: >99.0%
88241-65-0 / 3-(4-phenylphenyl)prop-2-enoic acid
Basic Information
CAS
88241-65-0
Multi CAS
Yes
Molecular Formula
C15H12O2
Molecular Weight
224.250000
Exact Mass
224.083730
InChI
InChI=1S/C15H12O2/c16-15(17)11-8-12-6-9-14(10-7-12)13-4-2-1-3-5-13/h1-11H,(H,16,17)/b11-8+
InChIKey
DMJDEZUEYXVYNO-DHZHZOJOSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
12
Rotatable bonds
3
H-bond acceptors
1
H-bond donors
1
Molar refractivity
68.55
TPSA
37.3
LogP / Solubility
WLOGP
3.45
MLOGP
3.04
XLogP3
3.8
Consensus LogP
3.43
Log S (ESOL)
-3.73
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.89
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.34
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)
-1.64
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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