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CAS 17230-88-5 Danazol molecular structure lightbox
CAS RN: 17230-88-5

Danazol

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  • Product code: starshine_CAS17230-88-5
  • Purity/Analytical Methods: >99.0%
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17230-88-5 / (1S,2R,13R,14S,17R,18S)-17-ethynyl-2,18-dimethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-ol

Standard CAS: 17230-88-5 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
17230-88-5
Multi CAS
No
Molecular Formula
C22H27NO2
Molecular Weight
337.500000
Exact Mass
337.204179
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CC5=C(C[C@]34C)C=NO5
InChI
InChI=1S/C22H27NO2/c1-4-22(24)10-8-18-16-6-5-15-11-19-14(13-23-25-19)12-20(15,2)17(16)7-9-21(18,22)3/h1,11,13,16-18,24H,5-10,12H2,2-3H3/t16-,17+,18+,20+,21+,22+/m1/s1
InChIKey
POZRVZJJTULAOH-LHZXLZLDSA-N

Physical Properties

Melting Point
224.2-226.8 225.6 °C
Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
5
Fraction Csp3
0.68
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
96.35
TPSA
46.26

LogP / Solubility

WLOGP
4.22
MLOGP
3.73
XLogP3
3.8
Consensus LogP
3.92
Log S (ESOL)
-4.74
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.37
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.36
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.78

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6.5

Safety & Transport

Pictogram(s)
Irritant Health Hazard
Signal
Danger
GHS Hazard Statements
H312 (95.2%): Harmful in contact with skin [Warning Acute toxicity, dermal] H332 (95.2%): Harmful if inhaled [Warning Acute toxicity, inhalation] H351 (27.4%): Suspected of causing cancer [Warning Carcinogenicity] H360 (32.3%): May damage fertility or the unborn child [Danger Reproductive toxicity] H361 (67.7%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity]
Precautionary Statement Codes
P203, P261, P271, P280, P302+P352, P304+P340, P317, P318, P321, P362+P364, P405, and P501

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