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CAS 622795-76-0 PIP-199 molecular structure lightbox
CAS RN: 622795-76-0

PIP-199

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251105 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS622795-76-0
  • Purity/Analytical Methods: >99.0%
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622795-76-0 / ethyl 4-[(1-hydroxy-2-phenylindol-3-yl)-pyridin-2-ylmethyl]piperazine-1-carboxylate

Standard CAS: 622795-76-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
622795-76-0
Multi CAS
No
Molecular Formula
C27H28N4O3
Molecular Weight
456.500000
Exact Mass
456.216141
InChI
InChI=1S/C27H28N4O3/c1-2-34-27(32)30-18-16-29(17-19-30)26(22-13-8-9-15-28-22)24-21-12-6-7-14-23(21)31(33)25(24)20-10-4-3-5-11-20/h3-15,26,33H,2,16-19H2,1H3
InChIKey
ROTCTSYSZSYNHB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
21
Fraction Csp3
0.26
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
1
Molar refractivity
130.81
TPSA
70.83

LogP / Solubility

WLOGP
4.8
MLOGP
4.26
XLogP3
4.3
Consensus LogP
4.45
Log S (ESOL)
-5.82
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.77
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.21
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
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)
-2.09

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4

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