CAS RN: 1206788-61-5
“1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)hept-6-en-3-ol”
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- Product code: starshine_CAS1206788-61-5
- Purity/Analytical Methods: >99.0%
1206788-61-5 / 4-[(E)-3-hydroxy-7-(4-hydroxyphenyl)hept-6-enyl]benzene-1,2-diol
1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)hept-6-en-3-ol | 1-(3,4-Dihydroxyphenyl)-7- | 1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)-(6E)-6-hepten-3-ol
Basic Information
CAS
1206788-61-5
Multi CAS
Yes
Molecular Formula
C19H22O4
Molecular Weight
314.400000
Exact Mass
314.151809
SMILES
C1=CC(=CC=C1/C=C/CCC(CCC2=CC(=C(C=C2)O)O)O)O
InChI
InChI=1S/C19H22O4/c20-16(11-7-15-8-12-18(22)19(23)13-15)4-2-1-3-14-5-9-17(21)10-6-14/h1,3,5-6,8-10,12-13,16,20-23H,2,4,7,11H2/b3-1+
InChIKey
RECNHCLFPNYLCU-HNQUOIGGSA-N
Synonyms
1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)hept-6-en-3-ol
1-(3,4-Dihydroxyphenyl)-7-
1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)-(6E)-6-hepten-3-ol
(4-hydroxyphenyl)hept-6-en-3-ol
4-[(E)-3-hydroxy-7-(4-hydroxyphenyl)hept-6-enyl]benzene-1,2-diol
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.26
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
4
Molar refractivity
90.47
TPSA
80.92
LogP / Solubility
WLOGP
3.59
MLOGP
3.17
XLogP3
3.8
Consensus LogP
3.52
Log S (ESOL)
-3.98
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.73
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.52
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)
-2.09
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
3
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