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CAS 945606-99-5 (S)-BoroLeu-(-)-Pinanediol-hydrochloride molecular structure lightbox
CAS RN: 945606-99-5

(S)-BoroLeu-(-)-Pinanediol-hydrochloride

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Batchno.20250516 1g Out of stock Inquiry
  • Product code: starshine_CAS945606-99-5
  • Purity/Analytical Methods: >99.0%
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945606-99-5 / 3-methyl-1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)butan-1-amine;hydrochloride

Standard CAS: 945606-99-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
945606-99-5
Multi CAS
Yes
Molecular Formula
C15H29BCLNO2
Molecular Weight
301.700000
Exact Mass
301.197987
InChI
InChI=1S/C15H28BNO2.ClH/c1-9(2)6-13(17)16-18-12-8-10-7-11(14(10,3)4)15(12,5)19-16;/h9-13H,6-8,17H2,1-5H3;1H/t10-,11-,12+,13-,15-;/m1./s1
InChIKey
XIWVZUJBIPFACB-PYRZAVJBSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Fraction Csp3
1
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
84.79
TPSA
44.48

LogP / Solubility

WLOGP
3.05
MLOGP
2.7
XLogP3
3.05
Consensus LogP
2.93
Log S (ESOL)
-3.43
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.24
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.51
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.4

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
6.5

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