CAS RN: 141595-98-4
D-TRYPTOPHAN BENZYL ESTER 98
Product Availability
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3 package records2 with current stock2 grade groups
- Product code: starshine_CAS141595-98-4
- Purity/Analytical Methods: >99.0%
141595-98-4 / benzyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate
Basic Information
CAS
141595-98-4
Multi CAS
No
Molecular Formula
C18H18N2O2
Molecular Weight
294.300000
Exact Mass
294.136828
SMILES
C1=CC=C(C=C1)COC(=O)[C@@H](CC2=CNC3=CC=CC=C32)N
InChI
InChI=1S/C18H18N2O2/c19-16(18(21)22-12-13-6-2-1-3-7-13)10-14-11-20-17-9-5-4-8-15(14)17/h1-9,11,16,20H,10,12,19H2/t16-/m1/s1
InChIKey
TYQYRKDGHAPZRF-MRXNPFEDSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
15
Fraction Csp3
0.17
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
2
Molar refractivity
86.22
TPSA
68.11
LogP / Solubility
WLOGP
2.78
MLOGP
2.46
XLogP3
3
Consensus LogP
2.75
Log S (ESOL)
-3.59
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.98
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.48
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.54
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3
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