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CAS 2135304-43-5 KHK-IN-2 molecular structure lightbox
CAS RN: 2135304-43-5

KHK-IN-2

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  • Product code: starshine_CAS2135304-43-5
  • Purity/Analytical Methods: >99.0%
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2135304-43-5 / 6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile

Standard CAS: 2135304-43-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2135304-43-5
Multi CAS
No
Molecular Formula
C16H19F3N4O3
Molecular Weight
372.340000
Exact Mass
372.140925
SMILES
C[C@@]1(CCN(C1)C2=C(C(=CC(=N2)N3C[C@@H]([C@H](C3)O)O)C(F)(F)F)C#N)O
InChI
InChI=1S/C16H19F3N4O3/c1-15(26)2-3-22(8-15)14-9(5-20)10(16(17,18)19)4-13(21-14)23-6-11(24)12(25)7-23/h4,11-12,24-26H,2-3,6-8H2,1H3/t11-,12-,15-/m0/s1
InChIKey
FAXXYODRCHXHTQ-HUBLWGQQSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
6
Fraction Csp3
0.62
Rotatable bonds
2
H-bond acceptors
7
H-bond donors
3
Molar refractivity
85.63
TPSA
103.85

LogP / Solubility

WLOGP
0.47
MLOGP
0.44
XLogP3
0.6
Consensus LogP
0.5
Log S (ESOL)
-2.49
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.96
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.71
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.65

Drug-likeness / Medicinal Chemistry

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

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