CAS RN: 1374601-40-7
BRD4770
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- Product code: starshine_CAS1374601-40-7
- Purity/Analytical Methods: >99.0%
1374601-40-7 / methyl 2-benzamido-1-(3-phenylpropyl)benzimidazole-5-carboxylate
Basic Information
CAS
1374601-40-7
Multi CAS
No
Molecular Formula
C25H23N3O3
Molecular Weight
413.500000
Exact Mass
413.173942
SMILES
COC(=O)C1=CC2=C(C=C1)N(C(=N2)NC(=O)C3=CC=CC=C3)CCCC4=CC=CC=C4
InChI
InChI=1S/C25H23N3O3/c1-31-24(30)20-14-15-22-21(17-20)26-25(27-23(29)19-12-6-3-7-13-19)28(22)16-8-11-18-9-4-2-5-10-18/h2-7,9-10,12-15,17H,8,11,16H2,1H3,(H,26,27,29)
InChIKey
UCGWYCMPZXDHNR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
21
Fraction Csp3
0.16
Rotatable bonds
7
H-bond acceptors
5
H-bond donors
1
Molar refractivity
120.23
TPSA
73.22
LogP / Solubility
WLOGP
4.71
MLOGP
4.17
XLogP3
4.7
Consensus LogP
4.53
Log S (ESOL)
-5.41
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.35
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.1
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)
-1.9
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501
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