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CAS RN: 3690-05-9
p-Coumaryl alcohol
Product Availability
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2 package records1 with current stock2 grade groups
- Product code: starshine_CAS3690-05-9
- Purity/Analytical Methods: >99.0%
3690-05-9 / 4-(3-hydroxyprop-1-enyl)phenol
Basic Information
CAS
3690-05-9
Multi CAS
Yes
Molecular Formula
C9H10O2
Molecular Weight
150.170000
Exact Mass
150.068080
InChI
InChI=1S/C9H10O2/c10-7-1-2-8-3-5-9(11)6-4-8/h1-6,10-11H,7H2/b2-1+
InChIKey
PTNLHDGQWUGONS-OWOJBTEDSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
44.23
TPSA
40.46
LogP / Solubility
WLOGP
1.4
MLOGP
1.22
XLogP3
1.3
Consensus LogP
1.31
Log S (ESOL)
-1.92
Class (ESOL)
Soluble
Log S (Ali)
-1.8
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.04
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.64
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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