CAS RN: 1103522-80-0
JNJ31001074AAC
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- Product code: starshine_CAS1103522-80-0
- Purity/Analytical Methods: >99.0%
1103522-80-0 / (4-cyclopropylpiperazin-1-yl)-[4-(morpholin-4-ylmethyl)phenyl]methanone;hydrate;dihydrochloride
BAVISANT DIHYDROCHLORIDE | JNJ-31001074-AAC | Bavisant dihydrochloride [USAN]
Basic Information
CAS
1103522-80-0
Multi CAS
No
Molecular Formula
C19H31Cl2N3O3
Molecular Weight
420.400000
Exact Mass
419.174247
SMILES
C1CC1N2CCN(CC2)C(=O)C3=CC=C(C=C3)CN4CCOCC4.O.Cl.Cl
InChI
InChI=1S/C19H27N3O2.2ClH.H2O/c23-19(22-9-7-21(8-10-22)18-5-6-18)17-3-1-16(2-4-17)15-20-11-13-24-14-12-20;;;/h1-4,18H,5-15H2;2*1H;1H2
InChIKey
BLFBQJUVAGIUBL-UHFFFAOYSA-N
Synonyms
BAVISANT DIHYDROCHLORIDE
JNJ-31001074-AAC
Bavisant dihydrochloride [USAN]
UNII-C1H7H5X3RE
C1H7H5X3RE
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
6
Fraction Csp3
0.63
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
3
Molar refractivity
111.15
TPSA
67.52
LogP / Solubility
WLOGP
1.46
MLOGP
1.31
XLogP3
1.46
Consensus LogP
1.41
Log S (ESOL)
-3.27
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.06
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.08
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.25
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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