CAS RN: 130233-83-9
Acerogenin G
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS130233-83-9
- Purity/Analytical Methods: >99.0%
130233-83-9 / 1,7-bis(4-hydroxyphenyl)heptan-3-one
Basic Information
CAS
130233-83-9
Multi CAS
No
Molecular Formula
C19H22O3
Molecular Weight
298.400000
Exact Mass
298.156895
SMILES
C1=CC(=CC=C1CCCCC(=O)CCC2=CC=C(C=C2)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/h5-6,8-9,11-14,21-22H,1-4,7,10H2
InChIKey
QUHYUSAHBDACNG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.32
Rotatable bonds
8
H-bond acceptors
3
H-bond donors
2
Molar refractivity
87.1
TPSA
57.53
LogP / Solubility
WLOGP
4.01
MLOGP
3.54
XLogP3
3.9
Consensus LogP
3.82
Log S (ESOL)
-4.09
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.9
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.89
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)
-1.69
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
2.5
Safety & Transport
Pictogram(s)
Environmental Hazard
Signal
Warning
GHS Hazard Statements
H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
H410 (100%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P273, P391, and P501
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