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CAS 217176-83-5 Dihydrorhodamine 6G molecular structure lightbox
CAS RN: 217176-83-5

Dihydrorhodamine 6G

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2 package records0 with current stock2 grade groups
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260130 10mg Out of stock 8-10 business days Inquiry
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Batchno.20251205 25mg Out of stock Inquiry
  • Product code: ICTD5489
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217176-83-5 / ethyl 2-[3,6-bis(ethylamino)-2,7-dimethyl-9H-xanthen-9-yl]benzoate

Standard CAS: 217176-83-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
217176-83-5
Multi CAS
No
Molecular Formula
C28H32N2O3
Molecular Weight
444.600000
Exact Mass
444.241293
SMILES
CCNC1=CC2=C(C=C1C)C(C3=C(O2)C=C(C(=C3)C)NCC)C4=CC=CC=C4C(=O)OCC
InChI
InChI=1S/C28H32N2O3/c1-6-29-23-15-25-21(13-17(23)4)27(19-11-9-10-12-20(19)28(31)32-8-3)22-14-18(5)24(30-7-2)16-26(22)33-25/h9-16,27,29-30H,6-8H2,1-5H3
InChIKey
BUJYUNAFKYHMAS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
18
Fraction Csp3
0.32
Rotatable bonds
7
H-bond acceptors
5
H-bond donors
2
Molar refractivity
134.1
TPSA
59.59

LogP / Solubility

WLOGP
6.63
MLOGP
5.86
XLogP3
6.6
Consensus LogP
6.36
Log S (ESOL)
-6.71
Class (ESOL)
Insoluble
Log S (Ali)
-7.99
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.89
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.72

Drug-likeness / Medicinal Chemistry

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

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