CAS RN: 2322245-49-6
SRI-37330 HCl
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5 package records4 with current stock1 grade group
- Product code: starshine_CAS2322245-49-6
- Purity/Analytical Methods: >99.0%
2322245-49-6 / N-[[1-[6-(trifluoromethyl)quinazolin-4-yl]piperidin-3-yl]methyl]methanesulfonamide;hydrochloride
Basic Information
CAS
2322245-49-6
Multi CAS
No
Molecular Formula
C16H20ClF3N4O2S
Molecular Weight
424.900000
Exact Mass
424.094759
SMILES
CS(=O)(=O)NCC1CCCN(C1)C2=NC=NC3=C2C=C(C=C3)C(F)(F)F.Cl
InChI
InChI=1S/C16H19F3N4O2S.ClH/c1-26(24,25)22-8-11-3-2-6-23(9-11)15-13-7-12(16(17,18)19)4-5-14(13)20-10-21-15;/h4-5,7,10-11,22H,2-3,6,8-9H2,1H3;1H
InChIKey
SIWGSSRKYJTJTF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
10
Fraction Csp3
0.5
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
1
Molar refractivity
99.57
TPSA
75.19
LogP / Solubility
WLOGP
2.84
MLOGP
2.52
XLogP3
2.84
Consensus LogP
2.73
Log S (ESOL)
-4.27
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.09
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.26
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.3
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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