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CAS 2070018-31-2 CARM1-IN-1 (hydrochloride) molecular structure lightbox
CAS RN: 2070018-31-2

CARM1-IN-1 (hydrochloride)

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260224 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS2070018-31-2
  • Purity/Analytical Methods: >99.0%
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2070018-31-2 / (3E,5E)-1-benzyl-3,5-bis[(3-bromo-4-hydroxyphenyl)methylidene]piperidin-4-one;hydrochloride

Standard CAS: 2070018-31-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2070018-31-2
Multi CAS
No
Molecular Formula
C26H22Br2ClNO3
Molecular Weight
591.700000
Exact Mass
590.963450
SMILES
C\1N(C/C(=C\C2=CC(=C(C=C2)O)Br)/C(=O)/C1=C/C3=CC(=C(C=C3)O)Br)CC4=CC=CC=C4.Cl
InChI
InChI=1S/C26H21Br2NO3.ClH/c27-22-12-18(6-8-24(22)30)10-20-15-29(14-17-4-2-1-3-5-17)16-21(26(20)32)11-19-7-9-25(31)23(28)13-19;/h1-13,30-31H,14-16H2;1H/b20-10+,21-11+;
InChIKey
QLPNYHLFFVKOAN-CUBOLJEZSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
18
Fraction Csp3
0.12
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
141.54
TPSA
60.77

LogP / Solubility

WLOGP
6.6
MLOGP
5.85
XLogP3
6.6
Consensus LogP
6.35
Log S (ESOL)
-7.8
Class (ESOL)
Insoluble
Log S (Ali)
-9.17
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.46
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.65

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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