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CAS 170838-49-0 UHRXHCZPUWORFZ-UONOGXRCSA-N molecular structure lightbox
CAS RN: 170838-49-0

UHRXHCZPUWORFZ-UONOGXRCSA-N

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Batchno.20250131 100mg / 250mg Out of stock 1 business days Inquiry
  • Product code: starshine_CAS170838-49-0
  • Purity/Analytical Methods: >99.0%
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170838-49-0 / (3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-3-carboxylic acid

Standard CAS: 170838-49-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
170838-49-0
Multi CAS
No
Molecular Formula
C17H23NO4
Molecular Weight
305.400000
Exact Mass
305.162708
SMILES
CC(C)(C)OC(=O)N1CC[C@H]([C@@H](C1)C(=O)O)C2=CC=CC=C2
InChI
InChI=1S/C17H23NO4/c1-17(2,3)22-16(21)18-10-9-13(14(11-18)15(19)20)12-7-5-4-6-8-12/h4-8,13-14H,9-11H2,1-3H3,(H,19,20)/t13-,14+/m0/s1
InChIKey
UHRXHCZPUWORFZ-UONOGXRCSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
82.73
TPSA
66.84

LogP / Solubility

WLOGP
3.11
MLOGP
2.75
XLogP3
2.5
Consensus LogP
2.79
Log S (ESOL)
-3.76
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.31
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.47
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
No
Log Kp (skin permeation)
-2.37

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5

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