CAS RN: 155205-89-3
17-PHENYL TRINOR PROSTAGLANDIN F2ALPHA AMIDE
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS155205-89-3
- Purity/Analytical Methods: >99.0%
155205-89-3 / (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]hept-5-enamide
Basic Information
CAS
155205-89-3
Multi CAS
No
Molecular Formula
C23H33NO4
Molecular Weight
387.500000
Exact Mass
387.240959
SMILES
C1[C@@H]([C@@H]([C@H]([C@@H]1O)/C=C/[C@H](CCC2=CC=CC=C2)O)C/C=C\CCCC(=O)N)O
InChI
InChI=1S/C23H33NO4/c24-23(28)11-7-2-1-6-10-19-20(22(27)16-21(19)26)15-14-18(25)13-12-17-8-4-3-5-9-17/h1,3-6,8-9,14-15,18-22,25-27H,2,7,10-13,16H2,(H2,24,28)/b6-1-,15-14+/t18-,19+,20+,21-,22+/m0/s1
InChIKey
RAGQWYIPCPFTJC-KDACTHKWSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
6
Fraction Csp3
0.52
Rotatable bonds
11
H-bond acceptors
4
H-bond donors
4
Molar refractivity
110.32
TPSA
103.78
LogP / Solubility
WLOGP
2.5
MLOGP
2.22
XLogP3
2
Consensus LogP
2.24
Log S (ESOL)
-3.25
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.54
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.57
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.31
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5
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