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CAS 1119831-25-2 3-(1-((3,5-Dimethylisoxazol-4-yl)methyl)-1H-pyrazol-4-yl)-1-(3-hydroxybenzyl)-imidazolidine-2,4-dione molecular structure lightbox
CAS RN: 1119831-25-2

3-(1-((3,5-Dimethylisoxazol-4-yl)methyl)-1H-pyrazol-4-yl)-1-(3-hydroxybenzyl)-imidazolidine-2,4-dione

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1119831-25-2 / 3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-1-[(3-hydroxyphenyl)methyl]imidazolidine-2,4-dione

Fema No. 4725 | 1P43YY1KO2 | 3-(1-((3,5-Dimethylisoxazol-4-yl)methyl)-1H-pyrazol-4-yl)-1-(3-hydroxybenzyl)-imidazolidine-2,4-dione

Standard CAS: 1119831-25-2 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
1119831-25-2
Multi CAS
No
Molecular Formula
C19H19N5O4
Molecular Weight
381.400000
Exact Mass
381.143704
SMILES
CC1=C(C(=NO1)C)CN2C=C(C=N2)N3C(=O)CN(C3=O)CC4=CC(=CC=C4)O
InChI
InChI=1S/C19H19N5O4/c1-12-17(13(2)28-21-12)10-23-9-15(7-20-23)24-18(26)11-22(19(24)27)8-14-4-3-5-16(25)6-14/h3-7,9,25H,8,10-11H2,1-2H3
InChIKey
LLJBKECMPVCSDS-UHFFFAOYSA-N
Synonyms
Fema No. 4725 1P43YY1KO2 3-(1-((3,5-Dimethylisoxazol-4-yl)methyl)-1H-pyrazol-4-yl)-1-(3-hydroxybenzyl)-imidazolidine-2,4-dione 3-(1-((3,5-dimethylisoxazol-4-yl)methyl)-1H-pyrazol-4-yl)-1-(3-hydroxybenzyl)imidazolidine-2,4-dione DTXSID401020013

Physical Properties

Physical Description
White solid; bland aroma
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
16
Fraction Csp3
0.26
Rotatable bonds
5
H-bond acceptors
7
H-bond donors
1
Molar refractivity
98.7
TPSA
104.7

LogP / Solubility

WLOGP
2.21
MLOGP
1.97
XLogP3
1.2
Consensus LogP
1.79
Log S (ESOL)
-3.69
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.28
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.57
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)
-3.48

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

Safety & Transport

GHS Hazard Statements
Not Classified Reported as not meeting GHS hazard criteria by 1 of 1 companies. For more detailed information, please visit ECHA C&L website.

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