CAS RN: 1263280-04-1

1-cyclopropyl-2-phenyl-1H-benzo[d]iMidazol-5-aMine, 97%(HPLC)

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  • Product code: LINH926532
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1263280-04-1 / 1-cyclopropyl-2-phenylbenzimidazol-5-amine

Standard CAS: 1263280-04-1 Multi CAS: No

Basic Information

CAS
1263280-04-1
Multi CAS
No
Molecular Formula
C16H15N3
Molecular Weight
249.310000
Exact Mass
249.126597
SMILES
C1CC1N2C3=C(C=C(C=C3)N)N=C2C4=CC=CC=C4
InChI
InChI=1S/C16H15N3/c17-12-6-9-15-14(10-12)18-16(19(15)13-7-8-13)11-4-2-1-3-5-11/h1-6,9-10,13H,7-8,17H2
InChIKey
HPYSYNJVUWLTHQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
15
Fraction Csp3
0.19
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
77.85
TPSA
43.84

LogP / Solubility

WLOGP
3.62
MLOGP
3.19
XLogP3
2.9
Consensus LogP
3.24
Log S (ESOL)
-4.12
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.22
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.53
Class (SILICOS-IT)
Slightly 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)
-1.67

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

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