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CAS 2000-55-7 1-Phenyl-3-(pyridin-3-yl)urea molecular structure lightbox
CAS RN: 2000-55-7

1-Phenyl-3-(pyridin-3-yl)urea

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2000-55-7 / 1-phenyl-3-pyridin-3-ylurea

3-PHENYL-1-(PYRIDIN-3-YL)UREA | RefChem:504821 | 860-027-6

Standard CAS: 2000-55-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
2000-55-7
Multi CAS
No
Molecular Formula
C12H11N3O
Molecular Weight
213.230000
Exact Mass
213.090212
SMILES
C1=CC=C(C=C1)NC(=O)NC2=CN=CC=C2
InChI
InChI=1S/C12H11N3O/c16-12(14-10-5-2-1-3-6-10)15-11-7-4-8-13-9-11/h1-9H,(H2,14,15,16)
InChIKey
WBKYYDBHEGTTON-UHFFFAOYSA-N
Synonyms
3-PHENYL-1-(PYRIDIN-3-YL)UREA RefChem:504821 860-027-6 1-phenyl-3-pyridin-3-ylurea Urea, N-phenyl-N'-3-pyridinyl-

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
12
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
63.32
TPSA
54.02

LogP / Solubility

WLOGP
2.73
MLOGP
2.4
XLogP3
1.8
Consensus LogP
2.31
Log S (ESOL)
-3.3
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.28
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.55
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.09

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

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