CAS RN: 1609563-71-4
(1R,2R)-2-PCCA(hydrochloride)
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS1609563-71-4
- Purity/Analytical Methods: >99.0%
1609563-71-4 / trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-[4-(4-propylphenyl)phenyl]-2-pyridin-2-ylcyclopropane-1-carboxamide;dihydrochloride
Basic Information
CAS
1609563-71-4
Multi CAS
No
Molecular Formula
C30H39Cl2N3O
Molecular Weight
528.600000
Exact Mass
527.247018
SMILES
CCCC1=CC=C(C=C1)C2=CC=C(C=C2)N(C[C@H]([C@@H](C)CC)N)C(=O)[C@@H]3C[C@H]3C4=CC=CC=N4.Cl.Cl
InChI
InChI=1S/C30H37N3O.2ClH/c1-4-8-22-10-12-23(13-11-22)24-14-16-25(17-15-24)33(20-28(31)21(3)5-2)30(34)27-19-26(27)29-9-6-7-18-32-29;;/h6-7,9-18,21,26-28H,4-5,8,19-20,31H2,1-3H3;2*1H/t21-,26+,27+,28+;;/m0../s1
InChIKey
ZRMICUFWAJDIQJ-QUDNCWCRSA-N
Computed Properties
Structural Parameters
Heavy atom count
36
Aromatic heavy atom count
18
Fraction Csp3
0.4
Rotatable bonds
10
H-bond acceptors
3
H-bond donors
1
Molar refractivity
155.24
TPSA
59.22
LogP / Solubility
WLOGP
7.05
MLOGP
6.25
XLogP3
7.05
Consensus LogP
6.78
Log S (ESOL)
-7.27
Class (ESOL)
Insoluble
Log S (Ali)
-8.99
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.15
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)
-0.94
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
6.5
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