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CAS 1443752-76-8 OP-1074 molecular structure lightbox
CAS RN: 1443752-76-8

OP-1074

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Batchno.20260304 5mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1443752-76-8
  • Purity/Analytical Methods: >99.0%
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1443752-76-8 / (2S)-3-(4-hydroxyphenyl)-4-methyl-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-2H-chromen-7-ol

Standard CAS: 1443752-76-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1443752-76-8
Multi CAS
No
Molecular Formula
C29H31NO4
Molecular Weight
457.600000
Exact Mass
457.225308
SMILES
C[C@@H]1CCN(C1)CCOC2=CC=C(C=C2)[C@H]3C(=C(C4=C(O3)C=C(C=C4)O)C)C5=CC=C(C=C5)O
InChI
InChI=1S/C29H31NO4/c1-19-13-14-30(18-19)15-16-33-25-10-5-22(6-11-25)29-28(21-3-7-23(31)8-4-21)20(2)26-12-9-24(32)17-27(26)34-29/h3-12,17,19,29,31-32H,13-16,18H2,1-2H3/t19-,29+/m1/s1
InChIKey
KDVXAPCZVZMPMU-XBBWARJSSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
18
Fraction Csp3
0.31
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
2
Molar refractivity
134.23
TPSA
62.16

LogP / Solubility

WLOGP
5.88
MLOGP
5.21
XLogP3
5.3
Consensus LogP
5.46
Log S (ESOL)
-6.38
Class (ESOL)
Insoluble
Log S (Ali)
-7.56
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.24
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)
-1.33

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5

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