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CAS 15690-57-0 TRANS-CLOMIPHENE HCL molecular structure lightbox
CAS RN: 15690-57-0

TRANS-CLOMIPHENE HCL

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  • Product code: starshine_CAS15690-57-0
  • Purity/Analytical Methods: >99.0%
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15690-57-0 / 2-[4-[(E)-2-chloro-1,2-diphenylethenyl]phenoxy]-N,N-diethylethanamine

Standard CAS: 15690-57-0 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
15690-57-0
Multi CAS
No
Molecular Formula
C26H28ClNO
Molecular Weight
406.000000
Exact Mass
405.185942
SMILES
CCN(CC)CCOC1=CC=C(C=C1)/C(=C(\C2=CC=CC=C2)/Cl)/C3=CC=CC=C3
InChI
InChI=1S/C26H28ClNO/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23/h5-18H,3-4,19-20H2,1-2H3/b26-25+
InChIKey
GKIRPKYJQBWNGO-OCEACIFDSA-N

Physical Properties

Melting Point
116.5-118

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
18
Fraction Csp3
0.23
Rotatable bonds
9
H-bond acceptors
2
Molar refractivity
124.38
TPSA
12.47

LogP / Solubility

WLOGP
6.56
MLOGP
5.8
XLogP3
7.2
Consensus LogP
6.52
Log S (ESOL)
-6.36
Class (ESOL)
Insoluble
Log S (Ali)
-7.63
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.83
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.54

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Irritant Health Hazard
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H351 (100%): Suspected of causing cancer [Warning Carcinogenicity] H373 (100%): May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure]
Precautionary Statement Codes
P203, P260, P264, P270, P280, P301+P317, P318, P319, P330, P405, and P501

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