CAS RN: 83864-78-2
obovatol
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS83864-78-2
- Purity/Analytical Methods: >99.0%
83864-78-2 / 5-prop-2-enyl-3-(4-prop-2-enylphenoxy)benzene-1,2-diol
Basic Information
CAS
83864-78-2
Multi CAS
Yes
Molecular Formula
C18H18O3
Molecular Weight
282.300000
Exact Mass
282.125594
InChI
InChI=1S/C18H18O3/c1-3-5-13-7-9-15(10-8-13)21-17-12-14(6-4-2)11-16(19)18(17)20/h3-4,7-12,19-20H,1-2,5-6H2
InChIKey
OPGPFZQBCIAFLI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.11
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
2
Molar refractivity
84.09
TPSA
49.69
LogP / Solubility
WLOGP
4.35
MLOGP
3.84
XLogP3
4.9
Consensus LogP
4.36
Log S (ESOL)
-4.36
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.01
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
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.36
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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