CAS RN: 22139-77-1
PINOSYLVIN
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS22139-77-1
- Purity/Analytical Methods: >99.0%
22139-77-1 / 5-[(E)-2-phenylethenyl]benzene-1,3-diol
Basic Information
CAS
22139-77-1
Multi CAS
No
Molecular Formula
C14H12O2
Molecular Weight
212.240000
Exact Mass
212.083730
SMILES
C1=CC=C(C=C1)/C=C/C2=CC(=CC(=C2)O)O
InChI
InChI=1S/C14H12O2/c15-13-8-12(9-14(16)10-13)7-6-11-4-2-1-3-5-11/h1-10,15-16H/b7-6+
InChIKey
YCVPRTHEGLPYPB-VOTSOKGWSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
12
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
65.14
TPSA
40.46
LogP / Solubility
WLOGP
3.27
MLOGP
2.88
XLogP3
3.5
Consensus LogP
3.22
Log S (ESOL)
-3.64
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.66
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.99
Class (SILICOS-IT)
Poorly 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)
-1.69
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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