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CAS 2375070-79-2 Benzenemethanol, 2-[4-amino-6-[[(4-phenoxyphenyl)methyl]amino]-1,3,5-triazin-2-yl]-3-fluoro- molecular structure lightbox
CAS RN: 2375070-79-2

Benzenemethanol, 2-[4-amino-6-[[(4-phenoxyphenyl)methyl]amino]-1,3,5-triazin-2-yl]-3-fluoro-

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  • Product code: starshine_CAS2375070-79-2
  • Purity/Analytical Methods: >99.0%
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2375070-79-2 / [2-[4-amino-6-[(4-phenoxyphenyl)methylamino]-1,3,5-triazin-2-yl]-3-fluorophenyl]methanol

Standard CAS: 2375070-79-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2375070-79-2
Multi CAS
No
Molecular Formula
C23H20FN5O2
Molecular Weight
417.400000
Exact Mass
417.160103
SMILES
C1=CC=C(C=C1)OC2=CC=C(C=C2)CNC3=NC(=NC(=N3)N)C4=C(C=CC=C4F)CO
InChI
InChI=1S/C23H20FN5O2/c24-19-8-4-5-16(14-30)20(19)21-27-22(25)29-23(28-21)26-13-15-9-11-18(12-10-15)31-17-6-2-1-3-7-17/h1-12,30H,13-14H2,(H3,25,26,27,28,29)
InChIKey
KKHDNAZPEMYUNO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
24
Fraction Csp3
0.09
Rotatable bonds
7
H-bond acceptors
7
H-bond donors
3
Molar refractivity
115.84
TPSA
106.18

LogP / Solubility

WLOGP
4.16
MLOGP
3.68
XLogP3
3.8
Consensus LogP
3.88
Log S (ESOL)
-5.16
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.98
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.66
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.32

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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