CAS RN: 849935-80-4
(3S,4S)-1-benzyl-4-(hydroxymethyl)pyrrolidin-3-ol
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS849935-80-4
- Purity/Analytical Methods: >99.0%
849935-80-4 / (3S,4S)-1-benzyl-4-(hydroxymethyl)pyrrolidin-3-ol
Basic Information
CAS
849935-80-4
Multi CAS
Yes
Molecular Formula
C12H17NO2
Molecular Weight
207.270000
Exact Mass
207.125929
InChI
InChI=1S/C12H17NO2/c14-9-11-7-13(8-12(11)15)6-10-4-2-1-3-5-10/h1-5,11-12,14-15H,6-9H2/t11-,12+/m0/s1
InChIKey
XQYUBSUGHRDQSN-NWDGAFQWSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
58.3
TPSA
43.7
LogP / Solubility
WLOGP
0.47
MLOGP
0.42
XLogP3
1
Consensus LogP
0.63
Log S (ESOL)
-1.52
Class (ESOL)
Soluble
Log S (Ali)
-1.6
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.76
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.65
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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