![CAS 313695-70-4 N-[(1S,2S)-2-aMino-1,2-diphenylethyl]-N’-[(1R)-1-(1-naphthalenyl)ethyl]-Thiourea molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/313695-70-4.gif)
CAS RN: 313695-70-4
N-[(1S,2S)-2-aMino-1,2-diphenylethyl]-N’-[(1R)-1-(1-naphthalenyl)ethyl]-Thiourea
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- Product code: starshine_CAS313695-70-4
- Purity/Analytical Methods: >99.0%
313695-70-4 / 1-[(1S,2S)-2-amino-1,2-diphenylethyl]-3-[(1R)-1-naphthalen-1-ylethyl]thiourea
Basic Information
CAS
313695-70-4
Multi CAS
Yes
Molecular Formula
C27H27N3S
Molecular Weight
425.600000
Exact Mass
425.192569
InChI
InChI=1S/C27H27N3S/c1-19(23-18-10-16-20-11-8-9-17-24(20)23)29-27(31)30-26(22-14-6-3-7-15-22)25(28)21-12-4-2-5-13-21/h2-19,25-26H,28H2,1H3,(H2,29,30,31)/t19-,25+,26+/m1/s1
InChIKey
GGAOZHGXEGTTFN-PBXQCXKZSA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
22
Fraction Csp3
0.15
Rotatable bonds
6
H-bond acceptors
2
H-bond donors
3
Molar refractivity
133.79
TPSA
50.08
LogP / Solubility
WLOGP
5.81
MLOGP
5.14
XLogP3
5.2
Consensus LogP
5.38
Log S (ESOL)
-6.27
Class (ESOL)
Insoluble
Log S (Ali)
-7.24
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.97
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)
-1.19
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5
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