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CAS 1246030-96-5 trans-4-[[4-[(6-Ethyl-2-benzothiazolyl)amino]-6-(phenylmethyl)-2-pyrimidinyl]amino]cyclohexanol molecular structure lightbox
CAS RN: 1246030-96-5

trans-4-[[4-[(6-Ethyl-2-benzothiazolyl)amino]-6-(phenylmethyl)-2-pyrimidinyl]amino]cyclohexanol

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Batchno.20250126 1mg Out of stock Inquiry
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  • Product code: starshine_CAS1246030-96-5
  • Purity/Analytical Methods: >99.0%
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1246030-96-5 / 4-[[4-benzyl-6-[(6-ethyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol

Standard CAS: 1246030-96-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1246030-96-5
Multi CAS
No
Molecular Formula
C26H29N5OS
Molecular Weight
459.600000
Exact Mass
459.209282
SMILES
CCC1=CC2=C(C=C1)N=C(S2)NC3=NC(=NC(=C3)CC4=CC=CC=C4)NC5CCC(CC5)O
InChI
InChI=1S/C26H29N5OS/c1-2-17-8-13-22-23(15-17)33-26(29-22)31-24-16-20(14-18-6-4-3-5-7-18)28-25(30-24)27-19-9-11-21(32)12-10-19/h3-8,13,15-16,19,21,32H,2,9-12,14H2,1H3,(H2,27,28,29,30,31)
InChIKey
DPRNXTSMYVCYLJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
21
Fraction Csp3
0.35
Rotatable bonds
7
H-bond acceptors
7
H-bond donors
3
Molar refractivity
135.45
TPSA
82.96

LogP / Solubility

WLOGP
5.7
MLOGP
5.05
XLogP3
6.6
Consensus LogP
5.78
Log S (ESOL)
-6.29
Class (ESOL)
Insoluble
Log S (Ali)
-7.44
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.22
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.48

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

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