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CAS 231957-54-3 MIV-150 molecular structure lightbox
CAS RN: 231957-54-3

MIV-150

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  • Product code: starshine_CAS231957-54-3
  • Purity/Analytical Methods: >99.0%
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231957-54-3 / 1-(5-cyano-2-pyridinyl)-3-[2-(6-fluoro-2-hydroxy-3-propanoylphenyl)cyclopropyl]urea

Standard CAS: 231957-54-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
231957-54-3
Multi CAS
No
Molecular Formula
C19H17FN4O3
Molecular Weight
368.400000
Exact Mass
368.128469
SMILES
CCC(=O)C1=C(C(=C(C=C1)F)C2CC2NC(=O)NC3=NC=C(C=C3)C#N)O
InChI
InChI=1S/C19H17FN4O3/c1-2-15(25)11-4-5-13(20)17(18(11)26)12-7-14(12)23-19(27)24-16-6-3-10(8-21)9-22-16/h3-6,9,12,14,26H,2,7H2,1H3,(H2,22,23,24,27)
InChIKey
NKPHEWJJTGPRSL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.26
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
3
Molar refractivity
94.94
TPSA
115.11

LogP / Solubility

WLOGP
3.07
MLOGP
2.72
XLogP3
2.3
Consensus LogP
2.7
Log S (ESOL)
-4.06
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.8
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.2
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
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)
-2.79

Drug-likeness / Medicinal Chemistry

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

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