![CAS 1155877-97-6 1-(4-((3′-Chloro-6-Methoxy-[1,1′-biphenyl]-3-yl)Methyl)phenyl)urea molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1155877-97-6.gif)
CAS RN: 1155877-97-6
1-(4-((3′-Chloro-6-Methoxy-[1,1′-biphenyl]-3-yl)Methyl)phenyl)urea
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS1155877-97-6
- Purity/Analytical Methods: >99.0%
1155877-97-6 / [4-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]phenyl]urea
D-159687 | UNII-4T436CO8BT | 4T436CO8BT
Basic Information
CAS
1155877-97-6
Multi CAS
Yes
Molecular Formula
C21H19ClN2O2
Molecular Weight
366.800000
Exact Mass
366.113506
SMILES
COC1=C(C=C(C=C1)CC2=CC=C(C=C2)NC(=O)N)C3=CC(=CC=C3)Cl
InChI
InChI=1S/C21H19ClN2O2/c1-26-20-10-7-15(12-19(20)16-3-2-4-17(22)13-16)11-14-5-8-18(9-6-14)24-21(23)25/h2-10,12-13H,11H2,1H3,(H3,23,24,25)
InChIKey
RJJLUTWHJUDZFP-UHFFFAOYSA-N
Synonyms
D-159687
UNII-4T436CO8BT
4T436CO8BT
Urea, N-[4-[(3'-chloro-6-methoxy[1,1'-biphenyl]-3-yl)methyl]phenyl]-
DTXSID40151141
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
18
Fraction Csp3
0.1
Rotatable bonds
5
H-bond acceptors
2
H-bond donors
2
Molar refractivity
105.89
TPSA
64.35
LogP / Solubility
WLOGP
5.1
MLOGP
4.51
XLogP3
4.7
Consensus LogP
4.77
Log S (ESOL)
-5.51
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.25
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.88
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.34
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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