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CAS 154229-19-3 Abiraterone molecular structure lightbox
CAS RN: 154229-19-3

Abiraterone

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  • Product code: ICTA2868
  • Purity/Analytical Methods: >98.0%(HPLC)
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154229-19-3 / (3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol

Standard CAS: 154229-19-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
154229-19-3
Multi CAS
No
Molecular Formula
C24H31NO
Molecular Weight
349.500000
Exact Mass
349.240565
SMILES
C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC=C4C5=CN=CC=C5)C)O
InChI
InChI=1S/C24H31NO/c1-23-11-9-18(26)14-17(23)5-6-19-21-8-7-20(16-4-3-13-25-15-16)24(21,2)12-10-22(19)23/h3-5,7,13,15,18-19,21-22,26H,6,8-12,14H2,1-2H3/t18-,19-,21-,22-,23-,24+/m0/s1
InChIKey
GZOSMCIZMLWJML-VJLLXTKPSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
6
Fraction Csp3
0.62
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
105.31
TPSA
33.12

LogP / Solubility

WLOGP
5.4
MLOGP
4.77
XLogP3
4.6
Consensus LogP
4.92
Log S (ESOL)
-5.51
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.32
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.53
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.02

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
6.5

Safety & Transport

Pictogram(s)
Health Hazard Environmental Hazard
Signal
Danger
GHS Hazard Statements
H360 (57.1%): May damage fertility or the unborn child [Danger Reproductive toxicity] H360F (71.4%): May damage fertility [Danger Reproductive toxicity] H361 (28.6%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity] H361fd (14.3%): Suspected of damaging fertility; Suspected of damaging the unborn child [Warning Reproductive toxicity] H373 (100%): May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure]
Precautionary Statement Codes
P203, P260, P273, P280, P318, P319, P391, P405, and P501

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