CAS RN: 84-17-3
Dienestrol
Product Availability
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3 package records3 with current stock2 grade groups
- Product code: ICTD0449
- Purity/Analytical Methods: >96.0%(GC)
84-17-3 / 4-[4-(4-hydroxyphenyl)hexa-2,4-dien-3-yl]phenol
Basic Information
CAS
84-17-3
Multi CAS
Yes
Molecular Formula
C18H18O2
Molecular Weight
266.300000
Exact Mass
266.130680
InChI
InChI=1S/C18H18O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h3-12,19-20H,1-2H3
InChIKey
NFDFQCUYFHCNBW-UHFFFAOYSA-N
Physical Properties
Melting Point
227.5 °C
Physical Description
Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.11
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
83.52
TPSA
40.46
LogP / Solubility
WLOGP
4.6
MLOGP
4.06
XLogP3
5.4
Consensus LogP
4.69
Log S (ESOL)
-4.64
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.07
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.57
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)
-1.08
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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