CAS RN: 1427058-33-0
E 6130
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS1427058-33-0
- Purity/Analytical Methods: >99.0%
1427058-33-0 / 2-[(3S,4R)-1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-3-[[1-(cyclohexen-1-ylmethyl)piperidin-4-yl]carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid
Basic Information
CAS
1427058-33-0
Multi CAS
No
Molecular Formula
C28H37ClF3N3O3
Molecular Weight
556.100000
Exact Mass
555.247554
SMILES
C[C@H]1CN(C[C@@]1(CC(=O)O)C(=O)NC2CCN(CC2)CC3=CCCCC3)CC4=C(C=CC=C4Cl)C(F)(F)F
InChI
InChI=1S/C28H37ClF3N3O3/c1-19-15-35(17-22-23(28(30,31)32)8-5-9-24(22)29)18-27(19,14-25(36)37)26(38)33-21-10-12-34(13-11-21)16-20-6-3-2-4-7-20/h5-6,8-9,19,21H,2-4,7,10-18H2,1H3,(H,33,38)(H,36,37)/t19-,27+/m0/s1
InChIKey
JTJKDYLEMNXXER-UZTOHYMASA-N
Computed Properties
Structural Parameters
Heavy atom count
38
Aromatic heavy atom count
6
Fraction Csp3
0.64
Rotatable bonds
8
H-bond acceptors
4
H-bond donors
2
Molar refractivity
139.74
TPSA
72.88
LogP / Solubility
WLOGP
5.35
MLOGP
4.75
XLogP3
2.3
Consensus LogP
4.13
Log S (ESOL)
-6.25
Class (ESOL)
Insoluble
Log S (Ali)
-7.98
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.68
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.31
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5
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