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CAS 214601-17-9 3-[(1R)-3-[Bis(1-methylethyl)amino]-1-phenylpropyl]-4-hydroxybenzoic acid methyl ester molecular structure lightbox
CAS RN: 214601-17-9

3-[(1R)-3-[Bis(1-methylethyl)amino]-1-phenylpropyl]-4-hydroxybenzoic acid methyl ester

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251129 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS214601-17-9
  • Purity/Analytical Methods: >99.0%
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214601-17-9 / methyl 3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxybenzoate

Standard CAS: 214601-17-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
214601-17-9
Multi CAS
No
Molecular Formula
C23H31NO3
Molecular Weight
369.500000
Exact Mass
369.230394
SMILES
CC(C)N(CC[C@H](C1=CC=CC=C1)C2=C(C=CC(=C2)C(=O)OC)O)C(C)C
InChI
InChI=1S/C23H31NO3/c1-16(2)24(17(3)4)14-13-20(18-9-7-6-8-10-18)21-15-19(23(26)27-5)11-12-22(21)25/h6-12,15-17,20,25H,13-14H2,1-5H3/t20-/m1/s1
InChIKey
LAPCBEFVTNSDFY-HXUWFJFHSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.43
Rotatable bonds
8
H-bond acceptors
4
H-bond donors
1
Molar refractivity
109.33
TPSA
49.77

LogP / Solubility

WLOGP
4.82
MLOGP
4.26
XLogP3
5.1
Consensus LogP
4.73
Log S (ESOL)
-4.97
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.07
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.02
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.55

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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