CAS RN: 100761-20-4
(5R)-5-Hydroxy-1,7-diphenyl-3-heptanone
Product Availability
Choose a grade to view its available package options.
3 package records1 with current stock2 grade groups
- Product code: starshine_CAS100761-20-4
- Purity/Analytical Methods: >99.0%
100761-20-4 / (5R)-5-hydroxy-1,7-diphenylheptan-3-one
5-hydroxy-1,7-diphenylheptan-3-one | RefChem:102727 | 1,7-diphenyl-5-hydroxy-3-heptanone
Basic Information
CAS
100761-20-4
Multi CAS
Yes
Molecular Formula
C19H22O2
Molecular Weight
282.400000
Exact Mass
282.161980
SMILES
C1=CC=C(C=C1)CC[C@H](CC(=O)CCC2=CC=CC=C2)O
InChI
InChI=1S/C19H22O2/c20-18(13-11-16-7-3-1-4-8-16)15-19(21)14-12-17-9-5-2-6-10-17/h1-10,18,20H,11-15H2/t18-/m1/s1
InChIKey
CCNKTMMNRPJQHV-GOSISDBHSA-N
Synonyms
5-hydroxy-1,7-diphenylheptan-3-one
RefChem:102727
1,7-diphenyl-5-hydroxy-3-heptanone
5-Hydroxy-1,7-diphenyl-3-heptanone
3-Heptanone, 5-hydroxy-1,7-diphenyl-
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.32
Rotatable bonds
8
H-bond acceptors
2
H-bond donors
1
Molar refractivity
85.16
TPSA
37.3
LogP / Solubility
WLOGP
3.57
MLOGP
3.15
XLogP3
3.5
Consensus LogP
3.41
Log S (ESOL)
-3.74
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.45
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.42
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)
-1.91
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
Customers Also Viewed
-
5-(aminosulfonyl)-3-chloro-1-methyl-1H- pyrazol
- CAS RN: 100784-27-8
- Product Code: starshine_CAS100784-27-8
- Purity/Analytical method: >99.0%
-
Acetamide, N-(6-methoxy-2-benzothiazolyl)- (9CI)
- CAS RN: 100817-90-1
- Product Code: starshine_CAS100817-90-1
- Purity/Analytical method: >99.0%
-
-
1H-Indole-3-carboxylic acid, 6-Methyl-, ethyl ester
- CAS RN: 100821-48-5
- Product Code: SSC-001552
-
1H-INDOLE-3-CARBOXYLIC ACID, 6-CHLORO-,ETHYL ESTER
- CAS RN: 100821-50-9
- Product Code: SSC-001553
-
1H-Isoindole-1,3(2H)-dione, 5-amino-2-[2,6-bis(1-methylethyl)phenyl]-
- CAS RN: 100823-03-8
- Product Code: starshine_CAS100823-03-8
- Purity/Analytical method: >99.0%
![CAS 100823-03-8 1H-Isoindole-1,3(2H)-dione, 5-amino-2-[2,6-bis(1-methylethyl)phenyl]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/100823-03-8.gif)