CAS RN: 1083195-05-4
1,7-Bis(4-hydroxyphenyl)hept-6-en-3-ol
Product Availability
Choose a grade to view its available package options.
2 package records0 with current stock2 grade groups
- Product code: starshine_CAS1083195-05-4
- Purity/Analytical Methods: >99.0%
1083195-05-4 / 4-[(E)-3-hydroxy-7-(4-hydroxyphenyl)hept-6-enyl]phenol
1,7-Bis(4-hydroxyphenyl)hept-6-en-3-ol | 4-[(E)-3-hydroxy-7-(4-hydroxyphenyl)hept-6-enyl]phenol | DTXSID80670109
Basic Information
CAS
1083195-05-4
Multi CAS
Yes
Molecular Formula
C19H22O3
Molecular Weight
298.400000
Exact Mass
298.156895
SMILES
C1=CC(=CC=C1CCC(CC/C=C/C2=CC=C(C=C2)O)O)O
InChI
InChI=1S/C19H22O3/c20-17(10-7-16-8-13-19(22)14-9-16)4-2-1-3-15-5-11-18(21)12-6-15/h1,3,5-6,8-9,11-14,17,20-22H,2,4,7,10H2/b3-1+
InChIKey
HLWUXTFOZZSNLD-HNQUOIGGSA-N
Synonyms
1,7-Bis(4-hydroxyphenyl)hept-6-en-3-ol
4-[(E)-3-hydroxy-7-(4-hydroxyphenyl)hept-6-enyl]phenol
DTXSID80670109
HY-N0996
MFCD22381064
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.26
Rotatable bonds
7
H-bond acceptors
3
H-bond donors
3
Molar refractivity
88.81
TPSA
60.69
LogP / Solubility
WLOGP
3.88
MLOGP
3.43
XLogP3
4.2
Consensus LogP
3.84
Log S (ESOL)
-4.08
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.81
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.66
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)
-1.78
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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