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CAS RN: 8007-47-4

ABIES BALSAMEA (BALSAM CANADA) RESIN

  • Product code: BeautyPersonalHomeCare-6
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8007-47-4 / N-[1-[3-[3-(diaminomethylideneamino)propyl]-1-(3-ethenyl-2-hepta-1,3,5-trien-4-ylhepta-3,5-dienyl)-2-oxo-1,4-diazepan-5-yl]-2-naphthalen-2-ylethyl]acetamide

Standard CAS: 8007-47-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
8007-47-4
Multi CAS
No
Molecular Formula
C39H52N6O2
Molecular Weight
636.900000
Exact Mass
636.415175
InChI
InChI=1S/C39H52N6O2/c1-6-10-16-30(9-4)34(32(14-7-2)15-8-3)27-45-24-22-35(44-36(38(45)47)19-13-23-42-39(40)41)37(43-28(5)46)26-29-20-21-31-17-11-12-18-33(31)25-29/h6-12,14-18,20-21,25,34-37,44H,2,4,13,19,22-24,26-27H2,1,3,5H3,(H,43,46)(H4,40,41,42)
InChIKey
IIUZTTUQXFCORF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
47
Aromatic heavy atom count
10
Fraction Csp3
0.36
Rotatable bonds
16
H-bond acceptors
4
H-bond donors
4
Molar refractivity
196.75
TPSA
125.84

LogP / Solubility

WLOGP
5.49
MLOGP
4.89
XLogP3
6.8
Consensus LogP
5.73
Log S (ESOL)
-6.35
Class (ESOL)
Insoluble
Log S (Ali)
-8.75
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.28
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.71

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.56
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6

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