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CAS 1263045-50-6 BOC-DAB(DDE)-OH molecular structure lightbox
CAS RN: 1263045-50-6

BOC-DAB(DDE)-OH

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250607 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1263045-50-6
  • Purity/Analytical Methods: >99.0%
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1263045-50-6 / (2S)-4-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

Standard CAS: 1263045-50-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1263045-50-6
Multi CAS
No
Molecular Formula
C19H30N2O6
Molecular Weight
382.500000
Exact Mass
382.210387
SMILES
CC(=NCC[C@@H](C(=O)O)NC(=O)OC(C)(C)C)C1=C(CC(CC1=O)(C)C)O
InChI
InChI=1S/C19H30N2O6/c1-11(15-13(22)9-19(5,6)10-14(15)23)20-8-7-12(16(24)25)21-17(26)27-18(2,3)4/h12,22H,7-10H2,1-6H3,(H,21,26)(H,24,25)/t12-/m0/s1
InChIKey
NKFOGFBBBAQNFL-LBPRGKRZSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Fraction Csp3
0.68
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
3
Molar refractivity
101.06
TPSA
125.29

LogP / Solubility

WLOGP
3.02
MLOGP
2.68
XLogP3
1.8
Consensus LogP
2.5
Log S (ESOL)
-3.72
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.87
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.37
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
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)
-2.91

Drug-likeness / Medicinal Chemistry

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

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