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CAS 1810710-63-4 PCTR2 molecular structure lightbox
CAS RN: 1810710-63-4

PCTR2

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Batchno.20250318 10μg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1810710-63-4
  • Purity/Analytical Methods: >99.0%
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1810710-63-4 / (4Z,7Z,10Z,12E,14E,16R,17S,19Z)-16-[(2R)-2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-17-hydroxydocosa-4,7,10,12,14,19-hexaenoic acid

Standard CAS: 1810710-63-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1810710-63-4
Multi CAS
No
Molecular Formula
C27H40N2O6S
Molecular Weight
520.700000
Exact Mass
520.260708
SMILES
CC/C=C\C[C@@H]([C@@H](/C=C/C=C/C=C\C/C=C\C/C=C\CCC(=O)O)SC[C@@H](C(=O)NCC(=O)O)N)O
InChI
InChI=1S/C27H40N2O6S/c1-2-3-14-17-23(30)24(36-21-22(28)27(35)29-20-26(33)34)18-15-12-10-8-6-4-5-7-9-11-13-16-19-25(31)32/h3,5-8,10-15,18,22-24,30H,2,4,9,16-17,19-21,28H2,1H3,(H,29,35)(H,31,32)(H,33,34)/b7-5-,8-6-,12-10+,13-11-,14-3-,18-15+/t22-,23-,24+/m0/s1
InChIKey
WUKLNYKELYBPSU-WRSKGJTLSA-N

Computed Properties

Structural Parameters

Heavy atom count
36
Fraction Csp3
0.44
Rotatable bonds
20
H-bond acceptors
6
H-bond donors
5
Molar refractivity
146.73
TPSA
149.95

LogP / Solubility

WLOGP
3.76
MLOGP
3.35
XLogP3
1.2
Consensus LogP
2.77
Log S (ESOL)
-4.12
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.54
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.56
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.23

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5

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