![CAS 556808-28-7 3,4-a’]dinaphthalen-4-yl)[(1S)-1-phenylethyl]-aMine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/556808-28-7.gif)
CAS RN: 556808-28-7
3,4-a’]dinaphthalen-4-yl)[(1S)-1-phenylethyl]-aMine
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS556808-28-7
- Purity/Analytical Methods: >99.0%
556808-28-7 / N-[(1S)-1-phenylethyl]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine
Basic Information
CAS
556808-28-7
Multi CAS
Yes
Molecular Formula
C28H22NO2P
Molecular Weight
435.500000
Exact Mass
435.138816
InChI
InChI=1S/C28H22NO2P/c1-19(20-9-3-2-4-10-20)29-32-30-25-17-15-21-11-5-7-13-23(21)27(25)28-24-14-8-6-12-22(24)16-18-26(28)31-32/h2-19,29H,1H3/t19-/m0/s1
InChIKey
OXUOPBPAVLQNGC-IBGZPJMESA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
29
Fraction Csp3
0.07
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
135.55
TPSA
38.31
LogP / Solubility
WLOGP
8.9
MLOGP
7.86
XLogP3
7.5
Consensus LogP
8.09
Log S (ESOL)
-8.62
Class (ESOL)
Insoluble
Log S (Ali)
-9.56
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
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.94
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5
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