CAS RN: 85095-61-0
1,1,1′,1′-Tetramethyl-4,4′-(methylenedi-p-phenylene)disemicarbazide
Product Availability
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5 package records4 with current stock3 grade groups
- Product code: ICTT2051
- Purity/Analytical Methods: >95.0%(T)(HPLC)
85095-61-0 / 1-(dimethylamino)-3-[4-[[4-(dimethylaminocarbamoylamino)phenyl]methyl]phenyl]urea
Basic Information
CAS
85095-61-0
Multi CAS
No
Molecular Formula
C19H26N6O2
Molecular Weight
370.400000
Exact Mass
370.211724
InChI
InChI=1S/C19H26N6O2/c1-24(2)22-18(26)20-16-9-5-14(6-10-16)13-15-7-11-17(12-8-15)21-19(27)23-25(3)4/h5-12H,13H2,1-4H3,(H2,20,22,26)(H2,21,23,27)
InChIKey
AQABZFKTYXFIJF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.26
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
4
Molar refractivity
107.37
TPSA
88.74
LogP / Solubility
WLOGP
2.47
MLOGP
2.2
XLogP3
2.3
Consensus LogP
2.32
Log S (ESOL)
-3.63
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.38
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.84
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)
-3.22
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
2.5
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