CAS RN: 196612-93-8
BIBX 1382 DIHYDROCHLORIDE
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5 package records5 with current stock1 grade group
- Product code: starshine_CAS196612-93-8
- Purity/Analytical Methods: >99.0%
196612-93-8 / 4-N-(3-chloro-4-fluorophenyl)-6-N-(1-methylpiperidin-4-yl)pyrimido[5,4-d]pyrimidine-4,6-diamine
Basic Information
CAS
196612-93-8
Multi CAS
No
Molecular Formula
C18H19ClFN7
Molecular Weight
387.800000
Exact Mass
387.137450
SMILES
CN1CCC(CC1)NC2=NC=C3C(=N2)C(=NC=N3)NC4=CC(=C(C=C4)F)Cl
InChI
InChI=1S/C18H19ClFN7/c1-27-6-4-11(5-7-27)25-18-21-9-15-16(26-18)17(23-10-22-15)24-12-2-3-14(20)13(19)8-12/h2-3,8-11H,4-7H2,1H3,(H,21,25,26)(H,22,23,24)
InChIKey
FTFRZXFNZVCRSK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
16
Fraction Csp3
0.33
Rotatable bonds
4
H-bond acceptors
7
H-bond donors
2
Molar refractivity
103.96
TPSA
78.86
LogP / Solubility
WLOGP
3.46
MLOGP
3.07
XLogP3
3.4
Consensus LogP
3.31
Log S (ESOL)
-4.6
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.24
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.53
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)
-2.63
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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