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CAS 82518-61-4 BOC-ORN(DNP)-OH molecular structure lightbox
CAS RN: 82518-61-4

BOC-ORN(DNP)-OH

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251005 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS82518-61-4
  • Purity/Analytical Methods: >99.0%
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82518-61-4 / (2S)-5-(2,4-dinitroanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid

Standard CAS: 82518-61-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
82518-61-4
Multi CAS
Yes
Molecular Formula
C16H22N4O8
Molecular Weight
398.370000
Exact Mass
398.143764
InChI
InChI=1S/C16H22N4O8/c1-16(2,3)28-15(23)18-12(14(21)22)5-4-8-17-11-7-6-10(19(24)25)9-13(11)20(26)27/h6-7,9,12,17H,4-5,8H2,1-3H3,(H,18,23)(H,21,22)/t12-/m0/s1
InChIKey
PXVAXTMGYWSFHF-LBPRGKRZSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
9
H-bond acceptors
8
H-bond donors
3
Molar refractivity
98.27
TPSA
173.94

LogP / Solubility

WLOGP
2.67
MLOGP
2.38
XLogP3
3.2
Consensus LogP
2.75
Log S (ESOL)
-3.56
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.76
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.55
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.25

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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