CAS RN: 959573-29-6
(2S,4R)-1-(tert-butoxycarbonyl)-4-(2-iodobenzyl)pyrrolidine-2-carboxylic acid
Product Availability
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4 package records0 with current stock2 grade groups
- Product code: starshine_CAS959573-29-6
- Purity/Analytical Methods: >99.0%
959573-29-6 / (2S,4R)-4-[(2-iodophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
Basic Information
CAS
959573-29-6
Multi CAS
Yes
Molecular Formula
C17H22InO4
Molecular Weight
431.300000
Exact Mass
431.059360
InChI
InChI=1S/C17H22INO4/c1-17(2,3)23-16(22)19-10-11(9-14(19)15(20)21)8-12-6-4-5-7-13(12)18/h4-7,11,14H,8-10H2,1-3H3,(H,20,21)/t11-,14+/m1/s1
InChIKey
HBWLCAGHSYMYMX-RISCZKNCSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
95.33
TPSA
66.84
LogP / Solubility
WLOGP
3.54
MLOGP
3.15
XLogP3
3.7
Consensus LogP
3.46
Log S (ESOL)
-4.74
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.66
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.76
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.83
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
3.5
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