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CAS 357400-13-6 NNC 55-0396 dihydrochloride molecular structure lightbox
CAS RN: 357400-13-6

NNC 55-0396 dihydrochloride

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6 package records5 with current stock1 grade group
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  • Product code: starshine_CAS357400-13-6
  • Purity/Analytical Methods: >99.0%
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357400-13-6 / [(1S,2S)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] cyclopropanecarboxylate;dihydrochloride

Standard CAS: 357400-13-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
357400-13-6
Multi CAS
Yes
Molecular Formula
C30H40CL2FN3O2
Molecular Weight
564.600000
Exact Mass
563.248161
InChI
InChI=1S/C30H38FN3O2.2ClH/c1-20(2)28-24-13-12-23(31)19-22(24)14-15-30(28,36-29(35)21-10-11-21)16-18-34(3)17-6-9-27-32-25-7-4-5-8-26(25)33-27;;/h4-5,7-8,12-13,19-21,28H,6,9-11,14-18H2,1-3H3,(H,32,33);2*1H/t28-,30-;;/m0../s1
InChIKey
BCCQNBXHUMKLFW-HNQRYHMESA-N

Computed Properties

Structural Parameters

Heavy atom count
38
Aromatic heavy atom count
15
Fraction Csp3
0.53
Rotatable bonds
10
H-bond acceptors
4
H-bond donors
1
Molar refractivity
154.87
TPSA
58.22

LogP / Solubility

WLOGP
6.88
MLOGP
6.1
XLogP3
6.88
Consensus LogP
6.62
Log S (ESOL)
-7.31
Class (ESOL)
Insoluble
Log S (Ali)
-9.16
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.24
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.28

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
6

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