CAS RN: 1013909-91-5
Pholidotol C
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250211 | 5mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS1013909-91-5
- Purity/Analytical Methods: >99.0%
1013909-91-5 / 3-[(E)-2-(3-hydroxy-5-methoxyphenyl)ethenyl]benzene-1,2-diol
Pholidotol C | Phoyunbene F | orb1681013
Basic Information
CAS
1013909-91-5
Multi CAS
No
Molecular Formula
C15H14O4
Molecular Weight
258.270000
Exact Mass
258.089209
SMILES
COC1=CC(=CC(=C1)O)/C=C/C2=C(C(=CC=C2)O)O
InChI
InChI=1S/C15H14O4/c1-19-13-8-10(7-12(16)9-13)5-6-11-3-2-4-14(17)15(11)18/h2-9,16-18H,1H3/b6-5+
InChIKey
FLVGCCAMNYCNKH-AATRIKPKSA-N
Synonyms
Pholidotol C
Phoyunbene F
orb1681013
CHEMBL2012421
AKOS040762878
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
3
Molar refractivity
73.36
TPSA
69.92
LogP / Solubility
WLOGP
2.98
MLOGP
2.63
XLogP3
3.1
Consensus LogP
2.9
Log S (ESOL)
-3.59
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.83
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.17
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.18
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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