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CAS 1820812-16-5 TAK-071 molecular structure lightbox
CAS RN: 1820812-16-5

TAK-071

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250331 5mg / 10mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1820812-16-5
  • Purity/Analytical Methods: >99.0%
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1820812-16-5 / 4-fluoro-2-[(3S,4S)-4-hydroxyoxan-3-yl]-5-methyl-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one

Standard CAS: 1820812-16-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1820812-16-5
Multi CAS
No
Molecular Formula
C24H24FN3O3
Molecular Weight
421.500000
Exact Mass
421.180170
SMILES
CC1=C(C2=C(C=C1CC3=CC=C(C=C3)N4C=CC=N4)C(=O)N(C2)[C@H]5COCC[C@@H]5O)F
InChI
InChI=1S/C24H24FN3O3/c1-15-17(11-16-3-5-18(6-4-16)28-9-2-8-26-28)12-19-20(23(15)25)13-27(24(19)30)21-14-31-10-7-22(21)29/h2-6,8-9,12,21-22,29H,7,10-11,13-14H2,1H3/t21-,22-/m0/s1
InChIKey
WFSARWQASFQZMG-VXKWHMMOSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
17
Fraction Csp3
0.33
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
1
Molar refractivity
112.61
TPSA
67.59

LogP / Solubility

WLOGP
3.02
MLOGP
2.68
XLogP3
2.7
Consensus LogP
2.8
Log S (ESOL)
-4.5
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.19
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.38
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.15

Drug-likeness / Medicinal Chemistry

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

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