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CAS 1781934-47-1 SNAP 94847 (hydrochloride) molecular structure lightbox
CAS RN: 1781934-47-1

SNAP 94847 (hydrochloride)

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6 package records3 with current stock2 grade groups
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  • Product code: starshine_CAS1781934-47-1
  • Purity/Analytical Methods: >99.0%
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1781934-47-1 / N-[3-[1-[[4-(3,4-difluorophenoxy)phenyl]methyl]piperidin-4-yl]-4-methylphenyl]-2-methylpropanamide;hydrochloride

Standard CAS: 1781934-47-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1781934-47-1
Multi CAS
No
Molecular Formula
C29H33ClF2N2O2
Molecular Weight
515.000000
Exact Mass
514.219862
SMILES
CC1=C(C=C(C=C1)NC(=O)C(C)C)C2CCN(CC2)CC3=CC=C(C=C3)OC4=CC(=C(C=C4)F)F.Cl
InChI
InChI=1S/C29H32F2N2O2.ClH/c1-19(2)29(34)32-23-7-4-20(3)26(16-23)22-12-14-33(15-13-22)18-21-5-8-24(9-6-21)35-25-10-11-27(30)28(31)17-25;/h4-11,16-17,19,22H,12-15,18H2,1-3H3,(H,32,34);1H
InChIKey
DEDUDFNRQKUBRH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
36
Aromatic heavy atom count
18
Fraction Csp3
0.34
Rotatable bonds
7
H-bond acceptors
3
H-bond donors
1
Molar refractivity
142.02
TPSA
41.57

LogP / Solubility

WLOGP
7.46
MLOGP
6.6
XLogP3
7.46
Consensus LogP
7.17
Log S (ESOL)
-7.64
Class (ESOL)
Insoluble
Log S (Ali)
-9.17
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.04
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)
-0.56

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
4.5

Safety & Transport

Pictogram(s)
Environmental Hazard
Signal
Warning
GHS Hazard Statements
H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard] H410 (100%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P273, P391, and P501

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