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CAS 115416-53-0 (S)-N-(5-Nitro-2-pyridyl)phenylalaninol molecular structure lightbox
CAS RN: 115416-53-0

(S)-N-(5-Nitro-2-pyridyl)phenylalaninol

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250129 250mg Out of stock 8-10 business days Inquiry
  • Product code: ICTN0546
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115416-53-0 / (2S)-2-[(5-nitro-2-pyridinyl)amino]-3-phenylpropan-1-ol

SCHEMBL19630439 | MFCD00145288 | AKOS008196232

Standard CAS: 115416-53-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
115416-53-0
Multi CAS
Yes
Molecular Formula
C14H15N3O3
Molecular Weight
273.290000
Exact Mass
273.111341
SMILES
C1=CC=C(C=C1)C[C@@H](CO)NC2=NC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C14H15N3O3/c18-10-12(8-11-4-2-1-3-5-11)16-14-7-6-13(9-15-14)17(19)20/h1-7,9,12,18H,8,10H2,(H,15,16)/t12-/m0/s1
InChIKey
XQQHMEFZBTXUTC-LBPRGKRZSA-N
Synonyms
SCHEMBL19630439 MFCD00145288 AKOS008196232 2-[(5-nitro-2-pyridyl)amino]-3-phenyl-propan-1-ol

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.21
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
2
Molar refractivity
75.53
TPSA
88.29

LogP / Solubility

WLOGP
2.01
MLOGP
1.77
XLogP3
2.3
Consensus LogP
2.03
Log S (ESOL)
-2.85
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.25
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.82
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.96

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2

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