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CAS 1217230-31-3 XDXWLKQMMKQXPV-PHYJMDTMSA-N molecular structure lightbox
CAS RN: 1217230-31-3

XDXWLKQMMKQXPV-PHYJMDTMSA-N

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  • Product code: starshine_CAS1217230-31-3
  • Purity/Analytical Methods: >99.0%
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1217230-31-3 / 3-[3-[[2-(3,4-dimethylphenyl)-5-(113C)methyl-3-oxo-(3,4,5-13C3)1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl](13C)benzoic acid

Standard CAS: 1217230-31-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1217230-31-3
Multi CAS
No
Molecular Formula
C25H22N4O4
Molecular Weight
446.400000
Exact Mass
446.177525
SMILES
CC1=C(C=C(C=C1)N2[13C](=O)[13C](=[13C](N2)[13CH3])N=NC3=CC=CC(=C3O)C4=CC(=CC=C4)C(=O)O)C
InChI
InChI=1S/C25H22N4O4/c1-14-10-11-19(12-15(14)2)29-24(31)22(16(3)28-29)27-26-21-9-5-8-20(23(21)30)17-6-4-7-18(13-17)25(32)33/h4-13,28,30H,1-3H3,(H,32,33)/i3+1,16+1,22+1,24+1
InChIKey
SVOQIEJWJCQGDQ-DEZJEJLXSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
23
Fraction Csp3
0.12
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
3
Molar refractivity
125.28
TPSA
120.04

LogP / Solubility

WLOGP
5.58
MLOGP
4.94
XLogP3
5.4
Consensus LogP
5.31
Log S (ESOL)
-6.28
Class (ESOL)
Insoluble
Log S (Ali)
-7.21
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.77
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)
-1.46

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Corrosive Irritant Health Hazard Environmental Hazard
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H373 (100%): May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure] H411 (100%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P260, P264, P264+P265, P270, P273, P280, P301+P317, P305+P354+P338, P317, P319, P330, P391, and P501

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