CAS RN: 131740-09-5
FLAVOPIRIDOL HYDROCHLORIDE
Product Availability
Choose a grade to view its available package options.
3 package records2 with current stock1 grade group
- Product code: starshine_CAS131740-09-5
- Purity/Analytical Methods: >99.0%
131740-09-5 / 2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]chromen-4-one;hydrochloride
Basic Information
CAS
131740-09-5
Multi CAS
No
Molecular Formula
C21H21Cl2NO5
Molecular Weight
438.300000
Exact Mass
437.079678
SMILES
CN1CC[C@@H]([C@@H](C1)O)C2=C(C=C(C3=C2OC(=CC3=O)C4=CC=CC=C4Cl)O)O.Cl
InChI
InChI=1S/C21H20ClNO5.ClH/c1-23-7-6-12(17(27)10-23)19-14(24)8-15(25)20-16(26)9-18(28-21(19)20)11-4-2-3-5-13(11)22;/h2-5,8-9,12,17,24-25,27H,6-7,10H2,1H3;1H/t12-,17+;/m0./s1
InChIKey
LGMSNQNWOCSPIK-LWHGMNCYSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
16
Fraction Csp3
0.29
Rotatable bonds
2
H-bond acceptors
6
H-bond donors
3
Molar refractivity
114.37
TPSA
94.14
LogP / Solubility
WLOGP
3.73
MLOGP
3.31
XLogP3
3.73
Consensus LogP
3.59
Log S (ESOL)
-5.18
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.84
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.84
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.75
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4
Customers Also Viewed
-
Simendan
- CAS RN: 131741-08-7
- Product Code: starshine_CAS131741-08-7
- Purity/Analytical method: >99.0%
-
-
-
-
-
