CAS RN: 621-00-1
1,3-di-p-tolylurea
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS621-00-1
- Purity/Analytical Methods: >99.0%
621-00-1 / 1,3-bis(4-methylphenyl)urea
Basic Information
CAS
621-00-1
Multi CAS
Yes
Molecular Formula
C15H16N2O
Molecular Weight
240.300000
Exact Mass
240.126263
InChI
InChI=1S/C15H16N2O/c1-11-3-7-13(8-4-11)16-15(18)17-14-9-5-12(2)6-10-14/h3-10H,1-2H3,(H2,16,17,18)
InChIKey
HIIZOYBOCSCLPH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.13
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
2
Molar refractivity
75
TPSA
41.13
LogP / Solubility
WLOGP
3.95
MLOGP
3.48
XLogP3
3.7
Consensus LogP
3.71
Log S (ESOL)
-4.18
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.38
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.74
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.38
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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