CAS RN: 452304-63-1
(1S,2S)-2-(Diphenylphosphino)-1-aminocyclohexane, min. 97%
Product Availability
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3 package records0 with current stock2 grade groups
- Product code: starshine_CAS452304-63-1
- Purity/Analytical Methods: >99.0%
452304-63-1 / trans-(1S,2S)-2-diphenylphosphanylcyclohexan-1-amine
Basic Information
CAS
452304-63-1
Multi CAS
Yes
Molecular Formula
C18H22NP
Molecular Weight
283.300000
Exact Mass
283.148987
InChI
InChI=1S/C18H22NP/c19-17-13-7-8-14-18(17)20(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-6,9-12,17-18H,7-8,13-14,19H2/t17-,18-/m0/s1
InChIKey
ZATLZEHZPXYMFE-ROUUACIJSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
1
H-bond donors
1
Molar refractivity
89.3
TPSA
26.02
LogP / Solubility
WLOGP
3.39
MLOGP
2.99
XLogP3
3.4
Consensus LogP
3.26
Log S (ESOL)
-3.98
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.33
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.67
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.04
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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