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CAS 1100-21-6 Dansyl-L-isoleucine molecular structure lightbox
CAS RN: 1100-21-6

Dansyl-L-isoleucine

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251015 100mg Out of stock 5-7 business days Inquiry
  • Product code: ICTD1497
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1100-21-6 / (2S,3S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-methylpentanoic acid

dansyl-d,l-isoleucine | SCHEMBL5587391 | AKOS022142866

Standard CAS: 1100-21-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1100-21-6
Multi CAS
Yes
Molecular Formula
C18H24N2O4S
Molecular Weight
364.500000
Exact Mass
364.145678
SMILES
CC[C@H](C)[C@@H](C(=O)O)NS(=O)(=O)C1=CC=CC2=C1C=CC=C2N(C)C
InChI
InChI=1S/C18H24N2O4S/c1-5-12(2)17(18(21)22)19-25(23,24)16-11-7-8-13-14(16)9-6-10-15(13)20(3)4/h6-12,17,19H,5H2,1-4H3,(H,21,22)/t12-,17-/m0/s1
InChIKey
NJTOKQLVHXSRPR-SJCJKPOMSA-N
Synonyms
dansyl-d,l-isoleucine SCHEMBL5587391 AKOS022142866 HY-W142144 DB-040892

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
10
Fraction Csp3
0.39
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
2
Molar refractivity
99.48
TPSA
86.71

LogP / Solubility

WLOGP
2.68
MLOGP
2.38
XLogP3
3.6
Consensus LogP
2.89
Log S (ESOL)
-3.62
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.49
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.1
Class (SILICOS-IT)
Slightly 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
Yes
Log Kp (skin permeation)
-3.04

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

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