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CAS 112646-70-5 Estrane, 1,6-hexanediamine deriv. molecular structure lightbox
CAS RN: 112646-70-5

Estrane, 1,6-hexanediamine deriv.

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  • Product code: starshine_CAS112646-70-5
  • Purity/Analytical Methods: >99.0%
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112646-70-5 / N'-[(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hexane-1,6-diamine

C25H40N2O | N'-(3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)hexane-1,6-diamine

Standard CAS: 112646-70-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
112646-70-5
Multi CAS
Yes
Molecular Formula
C25H40N2O
Molecular Weight
384.600000
Exact Mass
384.314064
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2NCCCCCCN)CCC4=C3C=CC(=C4)OC
InChI
InChI=1S/C25H40N2O/c1-25-14-13-21-20-10-8-19(28-2)17-18(20)7-9-22(21)23(25)11-12-24(25)27-16-6-4-3-5-15-26/h8,10,17,21-24,27H,3-7,9,11-16,26H2,1-2H3/t21-,22-,23+,24+,25+/m1/s1
InChIKey
IVUWYMCIIBQTQB-VAFBSOEGSA-N
Synonyms
C25H40N2O N'-(3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)hexane-1,6-diamine

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
6
Fraction Csp3
0.76
Rotatable bonds
8
H-bond acceptors
3
H-bond donors
2
Molar refractivity
116.92
TPSA
47.28

LogP / Solubility

WLOGP
5.03
MLOGP
4.45
XLogP3
3.8
Consensus LogP
4.43
Log S (ESOL)
-5.02
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.34
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.29
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.5

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5

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