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CAS 2146177-09-3 DS28120313 molecular structure lightbox
CAS RN: 2146177-09-3

DS28120313

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  • Product code: starshine_CAS2146177-09-3
  • Purity/Analytical Methods: >99.0%
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2146177-09-3 / methyl N-[6-(3-cyclopropyl-5-methyl-1H-pyrazol-4-yl)-1H-indazol-4-yl]carbamate

Standard CAS: 2146177-09-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2146177-09-3
Multi CAS
No
Molecular Formula
C16H17N5O2
Molecular Weight
311.340000
Exact Mass
311.138225
SMILES
CC1=C(C(=NN1)C2CC2)C3=CC4=C(C=NN4)C(=C3)NC(=O)OC
InChI
InChI=1S/C16H17N5O2/c1-8-14(15(21-19-8)9-3-4-9)10-5-12(18-16(22)23-2)11-7-17-20-13(11)6-10/h5-7,9H,3-4H2,1-2H3,(H,17,20)(H,18,22)(H,19,21)
InChIKey
QTYLFQMDDFBRTJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
14
Fraction Csp3
0.31
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
3
Molar refractivity
86.42
TPSA
95.69

LogP / Solubility

WLOGP
3.32
MLOGP
2.93
XLogP3
2
Consensus LogP
2.75
Log S (ESOL)
-4.11
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.51
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.8
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
No
Log Kp (skin permeation)
-2.26

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3

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